(4S)-5-[[(2S)-1-[(2S)-2-[[2-[(2R)-1-[(2S,3S)-2-[[(2S)-2-azanyl-3-[2-[[(2S)-2-azanyl-3-phenyl-propanoyl]amino]ethanoyloxy]propanoyl]amino]-3-methyl-pent-4-enoyl]-2-methyl-3H-pyrrol-2-yl]-2-oxidanylidene-ethyl]carbamoyl]-2,5-dihydropyrrol-1-yl]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-4-[[(2S)-2-azanylpropanoyl]amino]-5-oxidanylidene-pentanoic acid

Systemtic Name: (4S)-5-[[(2S)-1-[(2S)-2-[[2-[(2R)-1-[(2S,3S)-2-[[(2S)-2-azanyl-3-[2-[[(2S)-2-azanyl-3-phenyl-propanoyl]amino]ethanoyloxy]propanoyl]amino]-3-methyl-pent-4-enoyl]-2-methyl-3H-pyrrol-2-yl]-2-oxidanylidene-ethyl]carbamoyl]-2,5-dihydropyrrol-1-yl]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-4-[[(2S)-2-azanylpropanoyl]amino]-5-oxidanylidene-pentanoic acid Openeye Name: (4S)-5-[[(1S)-1-[(2S)-2-[[2-[(2R)-1-[(2S,3S)-2-[[(2S)-2-amino-3-[2-[[(2S)-2-amino-3-phenyl-propanoyl]amino]acetyl]oxy-propanoyl]amino]-3-methyl-pent-4-enoyl]-2-methyl-3H-pyrrol-2-yl]-2-oxo-ethyl]carbamoyl]-2,5-dihydropyrrole-1-carbonyl]-3-methyl-butyl]amino]-4-[[(2S)-2-aminopropanoyl]amino]-5-oxo-pentanoic acid CAS Name: (4S)-5-[[(2S)-1-[(2S)-2-[[[2-[(2R)-1-[(2S,3S)-2-[[(2S)-2-amino-3-[2-[[(2S)-2-amino-1-oxo-3-phenylpropyl]amino]-1-oxoethoxy]-1-oxopropyl]amino]-3-methyl-1-oxopent-4-enyl]-2-methyl-3H-pyrrol-2-yl]-2-oxoethyl]amino]-oxomethyl]-2,5-dihydropyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-4-[[(2S)-2-amino-1-oxopropyl]amino]-5-oxopentanoic acid IUPAC Name: (4S)-5-[[(2S)-1-[(2S)-2-[[2-[(2R)-1-[(2S,3S)-2-[[(2S)-2-amino-3-[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]oxypropanoyl]amino]-3-methylpent-4-enoyl]-2-methyl-3H-pyrrol-2-yl]-2-oxoethyl]carbamoyl]-2,5-dihydropyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-4-[[(2S)-2-aminopropanoyl]amino]-5-oxopentanoic acid Traditional Name: (4S)-5-[[(1S)-1-[(2S)-2-[[2-[(2R)-1-[(2S,3S)-2-[[(2S)-2-amino-3-[2-[[(2S)-2-amino-3-phenyl-propanoyl]amino]acetyl]oxy-propanoyl]amino]-3-methyl-pent-4-enoyl]-2-methyl-2-pyrrolin-2-yl]-2-keto-ethyl]carbamoyl]-3-pyrroline-1-carbonyl]-3-methyl-butyl]amino]-4-[[(2S)-2-aminopropanoyl]amino]-5-keto-valeric acid Formula: C46H66N10O12 MolecularWeight: 951.07604

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)N1CC=CC1C(=O)NCC(=O)C2(CC=CN2C(=O)C(C(C)C=C)NC(=O)C(COC(=O)CNC(=O)C(CC3=CC=CC=C3)N)N)C)NC(=O)C(CCC(=O)O)NC(=O)C(C)N

Isomeric SMILES

C[C@@H](C=C)[C@@H](C(=O)N1C=CC[C@]1(C)C(=O)CNC(=O)[C@@H]2C=CCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)N)NC(=O)[C@H](COC(=O)CNC(=O)[C@H](CC3=CC=CC=C3)N)N

InChI

InChI=1S/C46H66N10O12/c1-7-27(4)38(54-41(63)31(49)25-68-37(60)24-51-40(62)30(48)22-29-13-9-8-10-14-29)45(67)56-20-12-18-46(56,6)35(57)23-50-43(65)34-15-11-19-55(34)44(66)33(21-26(2)3)53-42(64)32(16-17-36(58)59)52-39(61)28(5)47/h7-15,20,26-28,30-34,38H,1,16-19,21-25,47-49H2,2-6H3,(H,50,65)(H,51,62)(H,52,61)(H,53,64)(H,54,63)(H,58,59)/t27-,28-,30-,31-,32-,33-,34-,38-,46+/m0/s1