(2S)-1-[(2S)-2-[[(2S)-5-azanyl-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-5-azanyl-2-[[(2S)-1-ethanoylpyrrolidin-2-yl]carbonylamino]-5-oxidanylidene-pentanoyl]amino]-3-methyl-pentanoyl]amino]-3-oxidanyl-butanoyl]amino]-4-methyl-pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxidanylidene-pentanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]pyrrolidine-2-carboxylic acid

Systemtic Name: (2S)-1-[(2S)-2-[[(2S)-5-azanyl-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-5-azanyl-2-[[(2S)-1-ethanoylpyrrolidin-2-yl]carbonylamino]-5-oxidanylidene-pentanoyl]amino]-3-methyl-pentanoyl]amino]-3-oxidanyl-butanoyl]amino]-4-methyl-pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxidanylidene-pentanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]pyrrolidine-2-carboxylic acid Openeye Name: (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-5-amino-5-oxo-pentanoyl]amino]-3-methyl-pentanoyl]amino]-3-hydroxy-butanoyl]amino]-4-methyl-pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-amino-5-oxo-pentanoyl]amino]-5-guanidino-pentanoyl]pyrrolidine-2-carboxylic acid CAS Name: (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-[[[(2S)-1-acetyl-2-pyrrolidinyl]-oxomethyl]amino]-5-amino-1,5-dioxopentyl]amino]-3-methyl-1-oxopentyl]amino]-3-hydroxy-1-oxobutyl]amino]-4-methyl-1-oxopentyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]-5-amino-1,5-dioxopentyl]amino]-5-(diaminomethylideneamino)-1-oxopentyl]-2-pyrrolidinecarboxylic acid IUPAC Name: (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-5-amino-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-amino-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid Traditional Name: (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-acetylprolyl]amino]-5-amino-5-keto-pentanoyl]amino]-3-methyl-pentanoyl]amino]-3-hydroxy-butanoyl]amino]-4-methyl-pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-amino-5-keto-pentanoyl]amino]-5-guanidino-pentanoyl]proline Formula: C55H85N15O14 MolecularWeight: 1180.3555

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(C(=O)NC(C(C)O)C(=O)NC(CC(C)C)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CCC(=O)N)C(=O)NC(CCCN=C(N)N)C(=O)N3CCCC3C(=O)O)NC(=O)C(CCC(=O)N)NC(=O)C4CCCN4C(=O)C

Isomeric SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N3CCC[C@H]3C(=O)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H]4CCCN4C(=O)C

InChI

InChI=1S/C55H85N15O14/c1-7-29(4)44(67-47(76)36(19-21-43(57)74)63-50(79)40-16-11-23-69(40)31(6)72)51(80)68-45(30(5)71)52(81)66-38(25-28(2)3)48(77)65-39(26-32-27-61-34-14-9-8-13-33(32)34)49(78)62-35(18-20-42(56)73)46(75)64-37(15-10-22-60-55(58)59)53(82)70-24-12-17-41(70)54(83)84/h8-9,13-14,27-30,35-41,44-45,61,71H,7,10-12,15-26H2,1-6H3,(H2,56,73)(H2,57,74)(H,62,78)(H,63,79)(H,64,75)(H,65,77)(H,66,81)(H,67,76)(H,68,80)(H,83,84)(H4,58,59,60)/t29-,30+,35-,36-,37-,38-,39-,40-,41-,44-,45-/m0/s1