(2S,3R)-2-[[(2S)-4-azanyl-2-[(4-decylphenyl)carbamoylamino]butanoyl]amino]-N-[(2S)-4-azanyl-1-oxidanylidene-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-azanylethyl)-3-methyl-12-(2-methylpropyl)-3-oxidanyl-2,5,8,11,14,17,20-heptakis(oxidanylidene)-15-(phenylmethyl)-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]-3-oxidanyl-butanamide

Systemtic Name: (2S,3R)-2-[[(2S)-4-azanyl-2-[(4-decylphenyl)carbamoylamino]butanoyl]amino]-N-[(2S)-4-azanyl-1-oxidanylidene-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-azanylethyl)-3-methyl-12-(2-methylpropyl)-3-oxidanyl-2,5,8,11,14,17,20-heptakis(oxidanylidene)-15-(phenylmethyl)-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]-3-oxidanyl-butanamide Openeye Name: (2S,3R)-2-[[(2S)-4-amino-2-[(4-decylphenyl)carbamoylamino]butanoyl]amino]-N-[(1S)-3-amino-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-hydroxy-12-isobutyl-3-methyl-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]carbamoyl]propyl]-3-hydroxy-butanamide CAS Name: (2S,3R)-2-[[(2S)-4-amino-2-[[(4-decylanilino)-oxomethyl]amino]-1-oxobutyl]amino]-N-[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-3-hydroxy-3-methyl-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-15-(phenylmethyl)-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]-3-hydroxybutanamide IUPAC Name: (2S,3R)-2-[[(2S)-4-amino-2-[(4-decylphenyl)carbamoylamino]butanoyl]amino]-N-[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-hydroxy-3-methyl-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]-3-hydroxybutanamide Traditional Name: (2S,3R)-2-[[(2S)-4-amino-2-[(4-decylphenyl)carbamoylamino]butanoyl]amino]-N-[(1S)-3-amino-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-hydroxy-12-isobutyl-2,5,8,11,14,17,20-heptaketo-3-methyl-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]carbamoyl]propyl]-3-hydroxy-butyramide Formula: C63H105N17O13 MolecularWeight: 1308.6139

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCC1=CC=C(C=C1)NC(=O)NC(CCN)C(=O)NC(C(C)O)C(=O)NC(CCN)C(=O)NC2CCNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC2=O)CCN)CC3=CC=CC=C3)CC(C)C)CCN)CCN)(C)O

Isomeric SMILES

CCCCCCCCCCC1=CC=C(C=C1)NC(=O)N[C@@H](CCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCN)C(=O)N[C@H]2CCNC(=O)[C@](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC2=O)CCN)CC3=CC=CC=C3)CC(C)C)CCN)CCN)(C)O

InChI

InChI=1S/C63H105N17O13/c1-6-7-8-9-10-11-12-14-17-40-20-22-42(23-21-40)70-62(92)78-46(27-33-67)56(86)79-51(39(4)81)60(90)75-45(26-32-66)53(83)74-48-29-35-69-61(91)63(5,93)80-59(89)47(28-34-68)73-52(82)43(24-30-64)72-57(87)49(36-38(2)3)76-58(88)50(37-41-18-15-13-16-19-41)77-54(84)44(25-31-65)71-55(48)85/h13,15-16,18-23,38-39,43-51,81,93H,6-12,14,17,24-37,64-68H2,1-5H3,(H,69,91)(H,71,85)(H,72,87)(H,73,82)(H,74,83)(H,75,90)(H,76,88)(H,77,84)(H,79,86)(H,80,89)(H2,70,78,92)/t39-,43+,44+,45+,46+,47+,48+,49+,50-,51+,63+/m1/s1