(3S)-4-[[(2S,3R)-1-[[(2S)-4-azanyl-1-[[(2S)-5-[bis(azanyl)methylideneamino]-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxidanylidene-pentan-2-yl]amino]-1,4-bis(oxidanylidene)butan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-azanyl-5-[bis(azanyl)methylideneamino]pentanoyl]am

Systemtic Name: (3S)-4-[[(2S,3R)-1-[[(2S)-4-azanyl-1-[[(2S)-5-[bis(azanyl)methylideneamino]-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxidanylidene-pentan-2-yl]amino]-1,4-bis(oxidanylidene)butan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-azanyl-5-[bis(azanyl)methylideneamino]pentanoyl]am Openeye Name: (3S)-4-[[(1S,2R)-1-[[(1S)-3-amino-1-[[(1S)-4-guanidino-1-[(2S)-2-[[(1S)-1-[[(1S)-1-[(2S)-2-[[(1S)-2-hydroxy-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]carbamoyl]pyrrolidine-1-carbonyl]-3-methyl-butyl]carbamoyl]-3-methyl-butyl]carbamoyl]pyrrolidine-1-carbonyl]butyl]carbamoyl]-3-oxo-propyl]carbamoyl]-2-hydroxy-propyl]amino]-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-guanidino-pentanoyl]amino]-4-methyl-pentanoyl]amino]-4-methyl-pentanoyl]amino]-4-oxo-butanoic acid CAS Name: (3S)-4-[[(2S,3R)-1-[[(2S)-4-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-[[[(2S)-1-[[(2S)-1-[(2S)-2-[[[(2S)-1-hydroxy-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-oxomethyl]-1-pyrrolidinyl]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-oxomethyl]-1-pyrrolidinyl]-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)-1-oxopentyl]amino]-4-methyl-1-oxopentyl]amino]-4-methyl-1-oxopentyl]amino]- IUPAC Name: (3S)-4-[[(2S,3R)-1-[[(2S)-4-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-hydroxy-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid Traditional Name: (3S)-4-[[(1S,2R)-1-[[(1S)-3-amino-1-[[(1S)-4-guanidino-1-[(2S)-2-[[(1S)-1-[[(1S)-1-[(2S)-2-[[(1S)-2-hydroxy-1-(4-hydroxybenzyl)-2-keto-ethyl]carbamoyl]pyrrolidine-1-carbonyl]-3-methyl-butyl]carbamoyl]-3-methyl-butyl]carbamoyl]pyrrolidine-1-carbonyl]butyl]carbamoyl]-3-keto-propyl]carbamoyl]-2-hydroxy-propyl]amino]-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-guanidino-pentanoyl]amino]-4-methyl-pentanoyl]amino]-4-methyl-pentanoyl]amino]-4-keto-butyric acid Formula: C67H111N19O18 MolecularWeight: 1470.71474

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)NC(CC2=CC=C(C=C2)O)C(=O)O)NC(=O)C3CCCN3C(=O)C(CCCN=C(N)N)NC(=O)C(CC(=O)N)NC(=O)C(C(C)O)NC(=O)C(CC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CCCN=C(N)N)N

Isomeric SMILES

C[C@H]([C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC3=CC=C(C=C3)O)C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)N)O

InChI

InChI=1S/C67H111N19O18/c1-33(2)26-42(77-54(92)40(68)14-10-22-74-66(70)71)55(93)78-43(27-34(3)4)56(94)79-46(32-52(90)91)59(97)84-53(37(9)87)62(100)81-45(31-51(69)89)58(96)76-41(15-11-23-75-67(72)73)63(101)85-24-12-16-49(85)60(98)80-44(28-35(5)6)57(95)82-47(29-36(7)8)64(102)86-25-13-17-50(86)61(99)83-48(65(103)104)30-38-18-20-39(88)21-19-38/h18-21,33-37,40-50,53,87-88H,10-17,22-32,68H2,1-9H3,(H2,69,89)(H,76,96)(H,77,92)(H,78,93)(H,79,94)(H,80,98)(H,81,100)(H,82,95)(H,83,99)(H,84,97)(H,90,91)(H,103,104)(H4,70,71,74)(H4,72,73,75)/t37-,40+,41+,42+,43+,44+,45+,46+,47+,48+,49+,50+,53+/m1/s1