(2S)-2-[[(2S)-2-[[(2S)-2-[2-[[(2R)-4-azanyl-2-[[(2S)-2-[[(2S)-2-[2-[[(2S)-2-azanylpropanoyl]amino]ethanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methyl-pentanoyl]amino]-4-oxidanylidene-butanoyl]amino]ethanoylamino]-3-oxidanyl-propanoyl]amino]-3-methyl-butanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoic acid

Systemtic Name: (2S)-2-[[(2S)-2-[[(2S)-2-[2-[[(2R)-4-azanyl-2-[[(2S)-2-[[(2S)-2-[2-[[(2S)-2-azanylpropanoyl]amino]ethanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methyl-pentanoyl]amino]-4-oxidanylidene-butanoyl]amino]ethanoylamino]-3-oxidanyl-propanoyl]amino]-3-methyl-butanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoic acid Openeye Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2R)-4-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methyl-pentanoyl]amino]-4-oxo-butanoyl]amino]acetyl]amino]-3-hydroxy-propanoyl]amino]-3-methyl-butanoyl]amino]-5-guanidino-pentanoic acid CAS Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2R)-4-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-1-oxopropyl]amino]-1-oxoethyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]-4-methyl-1-oxopentyl]amino]-1,4-dioxobutyl]amino]-1-oxoethyl]amino]-3-hydroxy-1-oxopropyl]amino]-3-methyl-1-oxobutyl]amino]-5-(diaminomethylideneamino)pentanoic acid IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2R)-4-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid Traditional Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2R)-4-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methyl-pentanoyl]amino]-4-keto-butanoyl]amino]acetyl]amino]-3-hydroxy-propanoyl]amino]-3-methyl-butanoyl]amino]-5-guanidino-valeric acid Formula: C42H66N14O12 MolecularWeight: 959.06004

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)NC(CC(=O)N)C(=O)NCC(=O)NC(CO)C(=O)NC(C(C)C)C(=O)NC(CCCN=C(N)N)C(=O)O)NC(=O)C(CC1=CNC2=CC=CC=C21)NC(=O)CNC(=O)C(C)N

Isomeric SMILES

C[C@@H](C(=O)NCC(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(=O)N)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)N

InChI

InChI=1S/C42H66N14O12/c1-20(2)13-27(54-38(64)28(51-32(59)17-49-35(61)22(5)43)14-23-16-48-25-10-7-6-9-24(23)25)37(63)55-29(15-31(44)58)36(62)50-18-33(60)52-30(19-57)39(65)56-34(21(3)4)40(66)53-26(41(67)68)11-8-12-47-42(45)46/h6-7,9-10,16,20-22,26-30,34,48,57H,8,11-15,17-19,43H2,1-5H3,(H2,44,58)(H,49,61)(H,50,62)(H,51,59)(H,52,60)(H,53,66)(H,54,64)(H,55,63)(H,56,65)(H,67,68)(H4,45,46,47)/t22-,26-,27-,28-,29+,30-,34-/m0/s1