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

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

Systemtic Name:methyl (2S)-2-[[(2S)-2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-5-azanyl-2-[[(2S)-5-azanyl-2-[[(2S)-1-[(2S)-6-azanyl-2-[[(2S)-1-[(2S)-2-azanyl-4-[bis(azanyl)methylideneamino]butanoyl]pyrrolidin-2-yl]carbonylamino]hexanoyl]pyrrolidin-2-yl]carbonylamino]-5-oxidanylidene-pentanoyl]amino]-5-oxidanylidene-pentanoyl]amino]-3-phenyl-propanoyl]amino]-3-phenyl-propanoyl]amino]ethanoylamino]-4-methyl-pentanoyl]amino]-4-methylsulfanyl-butanoate
Openeye Name:methyl (2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-1-[(2S)-2-amino-4-guanidino-butanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-oxo-pentanoyl]amino]-5-oxo-pentanoyl]amino]-3-phenyl-propanoyl]amino]-3-phenyl-propanoyl]amino]acetyl]amino]-4-methyl-pentanoyl]amino]-4-methylsulfanyl-butanoate
CAS Name:(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[[(2S)-1-[(2S)-6-amino-2-[[[(2S)-1-[(2S)-2-amino-4-(diaminomethylideneamino)-1-oxobutyl]-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]amino]-1-oxoethyl]amino]-4-methyl-1-oxopentyl]amino]-4-(methylthio)butanoic acid methyl ester
IUPAC Name:methyl (2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-1-[(2S)-2-amino-4-(diaminomethylideneamino)butanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoate
Traditional Name:(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-1-[(2S)-2-amino-4-guanidino-butanoyl]prolyl]amino]hexanoyl]prolyl]amino]-5-keto-pentanoyl]amino]-5-keto-pentanoyl]amino]-3-phenyl-propanoyl]amino]-3-phenyl-propanoyl]amino]acetyl]amino]-4-methyl-pentanoyl]amino]-4-(methylthio)butyric acid methyl ester
Formula: C63H97N17O14S
MolecularWeight: 1348.61478
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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)NC(CCSC)C(=O)OC)NC(=O)CNC(=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(CCN=C(N)N)N


Isomeric SMILES

CC(C)C[C@@H](C(=O)N[C@@H](CCSC)C(=O)OC)NC(=O)CNC(=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](CCN=C(N)N)N


InChI

InChI=1S/C63H97N17O14S/c1-37(2)33-45(56(87)76-44(27-32-95-4)62(93)94-3)72-52(83)36-71-53(84)46(34-38-15-7-5-8-16-38)77-57(88)47(35-39-17-9-6-10-18-39)78-55(86)41(22-24-50(66)81)73-54(85)42(23-25-51(67)82)74-58(89)49-21-14-31-80(49)61(92)43(19-11-12-28-64)75-59(90)48-20-13-30-79(48)60(91)40(65)26-29-70-63(68)69/h5-10,15-18,37,40-49H,11-14,19-36,64-65H2,1-4H3,(H2,66,81)(H2,67,82)(H,71,84)(H,72,83)(H,73,85)(H,74,89)(H,75,90)(H,76,87)(H,77,88)(H,78,86)(H4,68,69,70)/t40-,41-,42-,43-,44-,45-,46-,47-,48-,49-/m0/s1


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