N-[(2S)-1-[[(2S,3R)-1-[[(2S)-4-azanyl-1-oxidanylidene-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-azanylethyl)-12-(2-methylpropyl)-3-[(1R)-1-oxidanylethyl]-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]amino]-3-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-4-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethanoylamino]-1-oxidanylidene-butan-2-yl]octanamide

Systemtic Name: N-[(2S)-1-[[(2S,3R)-1-[[(2S)-4-azanyl-1-oxidanylidene-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-azanylethyl)-12-(2-methylpropyl)-3-[(1R)-1-oxidanylethyl]-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]amino]-3-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-4-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethanoylamino]-1-oxidanylidene-butan-2-yl]octanamide Openeye Name: N-[(1S)-1-[[(1S,2R)-1-[[(1S)-3-amino-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-isobutyl-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]carbamoyl]propyl]carbamoyl]-2-hydroxy-propyl]carbamoyl]-3-[[2-[[5-(dimethylamino)-1-naphthyl]sulfonylamino]acetyl]amino]propyl]octanamide CAS Name: N-[(2S)-1-[[(2S,3R)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-3-[(1R)-1-hydroxyethyl]-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]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[2-[[5-(dimethylamino)-1-naphthalenyl]sulfonylamino]-1-oxoethyl]amino]-1-oxobutan-2-yl]octanamide IUPAC Name: N-[(2S)-1-[[(2S,3R)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-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]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetyl]amino]-1-oxobutan-2-yl]octanamide Traditional Name: N-[(1S)-1-[[(1S,2R)-1-[[(1S)-3-amino-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-isobutyl-2,5,8,11,14,17,20-heptaketo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]carbamoyl]propyl]carbamoyl]-2-hydroxy-propyl]carbamoyl]-3-[[2-(naphthionylamino)acetyl]amino]propyl]caprylamide Formula: C69H110N18O16S MolecularWeight: 1479.7877

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCC(=O)NC(CCNC(=O)CNS(=O)(=O)C1=CC=CC2=C1C=CC=C2N(C)C)C(=O)NC(C(C)O)C(=O)NC(CCN)C(=O)NC3CCNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC3=O)CCN)CC4=CC=CC=C4)CC(C)C)CCN)CCN)C(C)O

Isomeric SMILES

CCCCCCCC(=O)N[C@@H](CCNC(=O)CNS(=O)(=O)C1=CC=CC2=C1C=CC=C2N(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCN)C(=O)N[C@H]3CCNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC3=O)CCN)CC4=CC=CC=C4)CC(C)C)CCN)CCN)[C@@H](C)O

InChI

InChI=1S/C69H110N18O16S/c1-8-9-10-11-15-24-56(90)77-50(29-35-74-57(91)39-76-104(102,103)55-23-17-20-44-45(55)21-16-22-54(44)87(6)7)65(97)86-59(42(5)89)69(101)82-48(27-33-72)61(93)81-51-30-36-75-68(100)58(41(4)88)85-64(96)49(28-34-73)79-60(92)46(25-31-70)80-66(98)52(37-40(2)3)83-67(99)53(38-43-18-13-12-14-19-43)84-62(94)47(26-32-71)78-63(51)95/h12-14,16-23,40-42,46-53,58-59,76,88-89H,8-11,15,24-39,70-73H2,1-7H3,(H,74,91)(H,75,100)(H,77,90)(H,78,95)(H,79,92)(H,80,98)(H,81,93)(H,82,101)(H,83,99)(H,84,94)(H,85,96)(H,86,97)/t41-,42-,46+,47+,48+,49+,50+,51+,52+,53-,58+,59+/m1/s1