(3S)-4-[[(2S)-1-azanyl-3-methyl-1-oxidanylidene-butan-2-yl]amino]-3-[[(2S)-2-[[(2R)-2-[[(4R,7S,10S,13S,19S,22R)-22-[[(2R)-2-azanyl-3-phenyl-propanoyl]amino]-19-(carboxymethyl)-10-[(4-hydroxyphenyl)methyl]-7-methyl-6,9,12,15,18,21-hexakis(oxidanylidene)-13-(phenylmethyl)-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-4-yl]carbonylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-4-oxidanylidene-butanoic acid

Systemtic Name: (3S)-4-[[(2S)-1-azanyl-3-methyl-1-oxidanylidene-butan-2-yl]amino]-3-[[(2S)-2-[[(2R)-2-[[(4R,7S,10S,13S,19S,22R)-22-[[(2R)-2-azanyl-3-phenyl-propanoyl]amino]-19-(carboxymethyl)-10-[(4-hydroxyphenyl)methyl]-7-methyl-6,9,12,15,18,21-hexakis(oxidanylidene)-13-(phenylmethyl)-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-4-yl]carbonylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-4-oxidanylidene-butanoic acid Openeye Name: (3S)-3-[[(2S)-2-[[(2R)-2-[[(4R,7S,10S,13S,19S,22R)-22-[[(2R)-2-amino-3-phenyl-propanoyl]amino]-13-benzyl-19-(carboxymethyl)-10-[(4-hydroxyphenyl)methyl]-7-methyl-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-4-[[(1S)-1-carbamoyl-2-methyl-propyl]amino]-4-oxo-butanoic acid CAS Name: (3S)-4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-[[(2S)-2-[[(2R)-2-[[[(4R,7S,10S,13S,19S,22R)-22-[[(2R)-2-amino-1-oxo-3-phenylpropyl]amino]-19-(carboxymethyl)-10-[(4-hydroxyphenyl)methyl]-7-methyl-6,9,12,15,18,21-hexaoxo-13-(phenylmethyl)-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-4-yl]-oxomethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-4-(methylthio)-1-oxobutyl]amino]-4-oxobutanoic acid IUPAC Name: (3S)-4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-[[(2S)-2-[[(2R)-2-[[(4R,7S,10S,13S,19S,22R)-22-[[(2R)-2-amino-3-phenylpropanoyl]amino]-13-benzyl-19-(carboxymethyl)-10-[(4-hydroxyphenyl)methyl]-7-methyl-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid Traditional Name: (3S)-3-[[(2S)-2-[[(2R)-2-[[(4R,7S,10S,13S,19S,22R)-22-[[(2R)-2-amino-3-phenyl-propanoyl]amino]-13-benzyl-19-(carboxymethyl)-10-(4-hydroxybenzyl)-6,9,12,15,18,21-hexaketo-7-methyl-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-(methylthio)butanoyl]amino]-4-[[(1S)-1-carbamoyl-2-methyl-propyl]amino]-4-keto-butyric acid Formula: C65H83N13O18S3 MolecularWeight: 1430.62582

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Descriptors Computed from Structure

Canonical SMILES:

CC1C(=O)NC(CSSCC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)N1)CC2=CC=C(C=C2)O)CC3=CC=CC=C3)CC(=O)O)NC(=O)C(CC4=CC=CC=C4)N)C(=O)NC(CC5=CC=C(C=C5)O)C(=O)NC(CCSC)C(=O)NC(CC(=O)O)C(=O)NC(C(C)C)C(=O)N

Isomeric SMILES

C[C@H]1C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC2=CC=C(C=C2)O)CC3=CC=CC=C3)CC(=O)O)NC(=O)[C@@H](CC4=CC=CC=C4)N)C(=O)N[C@H](CC5=CC=C(C=C5)O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)N

InChI

InChI=1S/C65H83N13O18S3/c1-34(2)54(55(67)86)78-63(94)48(30-53(84)85)75-59(90)43(23-24-97-4)71-62(93)46(28-39-17-21-41(80)22-18-39)73-64(95)49-32-98-99-33-50(77-57(88)42(66)25-36-11-7-5-8-12-36)65(96)74-47(29-52(82)83)58(89)68-31-51(81)70-44(26-37-13-9-6-10-14-37)61(92)72-45(27-38-15-19-40(79)20-16-38)60(91)69-35(3)56(87)76-49/h5-22,34-35,42-50,54,79-80H,23-33,66H2,1-4H3,(H2,67,86)(H,68,89)(H,69,91)(H,70,81)(H,71,93)(H,72,92)(H,73,95)(H,74,96)(H,75,90)(H,76,87)(H,77,88)(H,78,94)(H,82,83)(H,84,85)/t35-,42+,43-,44-,45-,46+,47-,48-,49-,50-,54-/m0/s1