2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-5-azanyl-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-azanylpropanoyl]amino]-3-methyl-pentanoyl]amino]-3-oxidanyl-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-3-oxidanyl-butanoyl]amino]-5-oxidanylidene-pentanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-3-methyl-pentanoyl]amino]-4-methyl-pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]ethanoic acid

Systemtic Name: 2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-5-azanyl-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-azanylpropanoyl]amino]-3-methyl-pentanoyl]amino]-3-oxidanyl-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-3-oxidanyl-butanoyl]amino]-5-oxidanylidene-pentanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-3-methyl-pentanoyl]amino]-4-methyl-pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]ethanoic acid Openeye Name: 2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methyl-pentanoyl]amino]-3-hydroxy-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-guanidino-pentanoyl]amino]-3-hydroxy-butanoyl]amino]-5-oxo-pentanoyl]amino]-5-guanidino-pentanoyl]amino]-3-methyl-pentanoyl]amino]-4-methyl-pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetic acid CAS Name: 2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-amino-1-oxopropyl]amino]-3-methyl-1-oxopentyl]amino]-3-hydroxy-1-oxobutyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-5-(diaminomethylideneamino)-1-oxopentyl]amino]-3-hydroxy-1-oxobutyl]amino]-1,5-dioxopentyl]amino]-5-(diaminomethylideneamino)-1-oxopentyl]amino]-3-methyl-1-oxopentyl]amino]-4-methyl-1-oxopentyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropyl]amino]acetic acid IUPAC Name: 2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetic acid Traditional Name: 2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methyl-pentanoyl]amino]-3-hydroxy-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-guanidino-pentanoyl]amino]-3-hydroxy-butanoyl]amino]-5-keto-pentanoyl]amino]-5-guanidino-pentanoyl]amino]-3-methyl-pentanoyl]amino]-4-methyl-pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetic acid Formula: C63H105N21O17 MolecularWeight: 1428.6383

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(C(=O)NC(C(C)O)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CCCN=C(N)N)C(=O)NC(C(C)O)C(=O)NC(CCC(=O)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(C(C)CC)C(=O)NC(CC(C)C)C(=O)NC(CC2=CN=CN2)C(=O)NCC(=O)O)NC(=O)C(C)N

Isomeric SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC2=CN=CN2)C(=O)NCC(=O)O)NC(=O)[C@H](C)N

InChI

InChI=1S/C63H105N21O17/c1-10-31(5)47(58(98)79-42(24-30(3)4)56(96)78-44(26-37-27-70-29-74-37)52(92)73-28-46(89)90)82-54(94)39(14-12-22-71-62(66)67)75-53(93)41(20-21-45(65)88)77-60(100)49(34(8)85)83-55(95)40(15-13-23-72-63(68)69)76-57(97)43(25-36-16-18-38(87)19-17-36)80-61(101)50(35(9)86)84-59(99)48(32(6)11-2)81-51(91)33(7)64/h16-19,27,29-35,39-44,47-50,85-87H,10-15,20-26,28,64H2,1-9H3,(H2,65,88)(H,70,74)(H,73,92)(H,75,93)(H,76,97)(H,77,100)(H,78,96)(H,79,98)(H,80,101)(H,81,91)(H,82,94)(H,83,95)(H,84,99)(H,89,90)(H4,66,67,71)(H4,68,69,72)/t31-,32-,33-,34+,35+,39-,40-,41-,42-,43-,44-,47-,48-,49-,50-/m0/s1