(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)-12-[(2S)-butan-2-yl]-3-methyl-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)-12-[(2S)-butan-2-yl]-3-methyl-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-3-methyl-12-[(1S)-1-methylpropyl]-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)-12-[(2S)-butan-2-yl]-3-hydroxy-3-methyl-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-12-[(2S)-butan-2-yl]-3-hydroxy-3-methyl-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-2,5,8,11,14,17,20-heptaketo-3-methyl-12-[(1S)-1-methylpropyl]-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)C(C)CC)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)[C@@H](C)CC)CCN)CCN)(C)O

InChI

InChI=1S/C63H105N17O13/c1-6-8-9-10-11-12-13-15-18-40-21-23-42(24-22-40)70-62(92)77-46(28-34-67)56(86)79-51(39(4)81)60(90)75-45(27-33-66)53(83)73-48-30-36-69-61(91)63(5,93)80-58(88)47(29-35-68)72-52(82)44(26-32-65)74-59(89)50(38(3)7-2)78-57(87)49(37-41-19-16-14-17-20-41)76-54(84)43(25-31-64)71-55(48)85/h14,16-17,19-24,38-39,43-51,81,93H,6-13,15,18,25-37,64-68H2,1-5H3,(H,69,91)(H,71,85)(H,72,82)(H,73,83)(H,74,89)(H,75,90)(H,76,84)(H,78,87)(H,79,86)(H,80,88)(H2,70,77,92)/t38-,39+,43-,44-,45-,46-,47-,48-,49+,50-,51-,63-/m0/s1