methyl (2R)-2-[[(2S)-2-[2-[[(2S)-2-[[(2R)-2-[[(2S)-5-azanyl-2-[[(2S)-5-azanyl-2-[[(2S)-1-[(2S)-6-azanyl-2-[[(2S)-1-[(2S)-2-azanyl-5-[bis(azanyl)methylideneamino]pentanoyl]pyrrolidin-2-yl]carbonylamino]hexanoyl]pyrrolidin-2-yl]carbonylamino]-5-oxidanylidene-pentanoyl]amino]-5-oxidanylidene-pentanoyl]amino]-3-phenyl-propanoyl]amino]-3-phenyl-propanoyl]-methyl-amino]ethanoyl-methyl-amino]-4-methyl-pentanoyl]amino]-4-methylsulfanyl-butanoate

Systemtic Name: methyl (2R)-2-[[(2S)-2-[2-[[(2S)-2-[[(2R)-2-[[(2S)-5-azanyl-2-[[(2S)-5-azanyl-2-[[(2S)-1-[(2S)-6-azanyl-2-[[(2S)-1-[(2S)-2-azanyl-5-[bis(azanyl)methylideneamino]pentanoyl]pyrrolidin-2-yl]carbonylamino]hexanoyl]pyrrolidin-2-yl]carbonylamino]-5-oxidanylidene-pentanoyl]amino]-5-oxidanylidene-pentanoyl]amino]-3-phenyl-propanoyl]amino]-3-phenyl-propanoyl]-methyl-amino]ethanoyl-methyl-amino]-4-methyl-pentanoyl]amino]-4-methylsulfanyl-butanoate Openeye Name: methyl (2R)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2R)-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-1-[(2S)-2-amino-5-guanidino-pentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-oxo-pentanoyl]amino]-5-oxo-pentanoyl]amino]-3-phenyl-propanoyl]amino]-3-phenyl-propanoyl]-methyl-amino]acetyl]-methyl-amino]-4-methyl-pentanoyl]amino]-4-methylsulfanyl-butanoate CAS Name: (2R)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2R)-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[[(2S)-1-[(2S)-6-amino-2-[[[(2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)-1-oxopentyl]-2-pyrrolidinyl]-oxomethyl]amino]-1-oxohexyl]-2-pyrrolidinyl]-oxomethyl]amino]-1,5-dioxopentyl]amino]-1,5-dioxopentyl]amino]-1-oxo-3-phenylpropyl]amino]-1-oxo-3-phenylpropyl]-methylamino]-1-oxoethyl]-methylamino]-4-methyl-1-oxopentyl]amino]-4-(methylthio)butanoic acid methyl ester IUPAC Name: methyl (2R)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2R)-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]-methylamino]acetyl]-methylamino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoate Traditional Name: (2R)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2R)-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-1-[(2S)-2-amino-5-guanidino-pentanoyl]prolyl]amino]hexanoyl]prolyl]amino]-5-keto-pentanoyl]amino]-5-keto-pentanoyl]amino]-3-phenyl-propanoyl]amino]-3-phenyl-propanoyl]-methyl-amino]acetyl]-methyl-amino]-4-methyl-pentanoyl]amino]-4-(methylthio)butyric acid methyl ester Formula: C66H103N17O14S MolecularWeight: 1390.69452

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)NC(CCSC)C(=O)OC)N(C)C(=O)CN(C)C(=O)C(CC1=CC=CC=C1)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CCC(=O)N)NC(=O)C(CCC(=O)N)NC(=O)C3CCCN3C(=O)C(CCCCN)NC(=O)C4CCCN4C(=O)C(CCCN=C(N)N)N

Isomeric SMILES

CC(C)C[C@@H](C(=O)N[C@H](CCSC)C(=O)OC)N(C)C(=O)CN(C)C(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CCCCN)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCN=C(N)N)N

InChI

InChI=1S/C66H103N17O14S/c1-40(2)36-52(61(92)77-47(30-35-98-6)65(96)97-5)81(4)55(86)39-80(3)63(94)49(38-42-20-11-8-12-21-42)79-58(89)48(37-41-18-9-7-10-19-41)78-57(88)44(26-28-53(69)84)74-56(87)45(27-29-54(70)85)75-59(90)51-25-17-34-83(51)64(95)46(23-13-14-31-67)76-60(91)50-24-16-33-82(50)62(93)43(68)22-15-32-73-66(71)72/h7-12,18-21,40,43-52H,13-17,22-39,67-68H2,1-6H3,(H2,69,84)(H2,70,85)(H,74,87)(H,75,90)(H,76,91)(H,77,92)(H,78,88)(H,79,89)(H4,71,72,73)/t43-,44-,45-,46-,47+,48+,49-,50-,51-,52-/m0/s1