(3S)-3-azanyl-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-azanyl-1-[[(2S)-5-[bis(azanyl)methylideneamino]-1-[[(2S)-3-(1H-imidazol-5-yl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-pentan-2-yl]amino]-1-oxidanylidene-hexan-2-yl]amino]-5-[bis(azanyl)methylideneamino]-1-oxidanylidene-pentan-2-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxidanylidene-propan-2-yl]amino]-4-oxidanylidene-butanoic acid

Systemtic Name: (3S)-3-azanyl-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-azanyl-1-[[(2S)-5-[bis(azanyl)methylideneamino]-1-[[(2S)-3-(1H-imidazol-5-yl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-pentan-2-yl]amino]-1-oxidanylidene-hexan-2-yl]amino]-5-[bis(azanyl)methylideneamino]-1-oxidanylidene-pentan-2-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxidanylidene-propan-2-yl]amino]-4-oxidanylidene-butanoic acid Openeye Name: (3S)-3-amino-4-[[(1S)-2-[[(1S)-2-[[(1S)-1-[[(1S)-1-[[(1S)-5-amino-1-[[(1S)-4-guanidino-1-[[(1S)-2-hydroxy-1-(1H-imidazol-5-ylmethyl)-2-oxo-ethyl]carbamoyl]butyl]carbamoyl]pentyl]carbamoyl]-4-guanidino-butyl]carbamoyl]-2-methyl-propyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]amino]-4-oxo-butanoic acid CAS Name: (3S)-3-amino-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-hydroxy-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid IUPAC Name: (3S)-3-amino-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-hydroxy-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid Traditional Name: (3S)-3-amino-4-[[(1S)-2-[[(1S)-2-[[(1S)-1-[[(1S)-1-[[(1S)-5-amino-1-[[(1S)-4-guanidino-1-[[(1S)-2-hydroxy-1-(1H-imidazol-5-ylmethyl)-2-keto-ethyl]carbamoyl]butyl]carbamoyl]pentyl]carbamoyl]-4-guanidino-butyl]carbamoyl]-2-methyl-propyl]amino]-2-keto-1-methylol-ethyl]amino]-1-(4-hydroxybenzyl)-2-keto-ethyl]amino]-4-keto-butyric acid Formula: C45H73N17O13 MolecularWeight: 1060.16722

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C)C(C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCCN)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC1=CN=CN1)C(=O)O)NC(=O)C(CO)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CC(=O)O)N

Isomeric SMILES

CC(C)[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC1=CN=CN1)C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)[C@H](CC(=O)O)N

InChI

InChI=1S/C45H73N17O13/c1-23(2)35(62-41(72)33(21-63)61-40(71)31(17-24-10-12-26(64)13-11-24)59-36(67)27(47)19-34(65)66)42(73)58-30(9-6-16-54-45(50)51)38(69)56-28(7-3-4-14-46)37(68)57-29(8-5-15-53-44(48)49)39(70)60-32(43(74)75)18-25-20-52-22-55-25/h10-13,20,22-23,27-33,35,63-64H,3-9,14-19,21,46-47H2,1-2H3,(H,52,55)(H,56,69)(H,57,68)(H,58,73)(H,59,67)(H,60,70)(H,61,71)(H,62,72)(H,65,66)(H,74,75)(H4,48,49,53)(H4,50,51,54)/t27-,28-,29-,30-,31-,32-,33-,35-/m0/s1