N-[4-[2-[[(2S)-4-azanyl-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]-1-oxidanylidene-butan-2-yl]amino]-2-oxidanylidene-ethyl]phenyl]undecanamide

Systemtic Name: N-[4-[2-[[(2S)-4-azanyl-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]-1-oxidanylidene-butan-2-yl]amino]-2-oxidanylidene-ethyl]phenyl]undecanamide Openeye Name: N-[4-[2-[[(1S)-3-amino-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]propyl]amino]-2-oxo-ethyl]phenyl]undecanamide CAS Name: N-[4-[2-[[(2S)-4-amino-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]-1-oxobutan-2-yl]amino]-2-oxoethyl]phenyl]undecanamide IUPAC Name: N-[4-[2-[[(2S)-4-amino-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]-1-oxobutan-2-yl]amino]-2-oxoethyl]phenyl]undecanamide Traditional Name: N-[4-[2-[[(1S)-3-amino-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]propyl]amino]-2-keto-ethyl]phenyl]undecanamide Formula: C66H109N17O14 MolecularWeight: 1364.67716

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCC(=O)NC1=CC=C(C=C1)CC(=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(C)O

Isomeric SMILES

CCCCCCCCCCC(=O)NC1=CC=C(C=C1)CC(=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@@H](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@@H](C)O

InChI

InChI=1S/C66H109N17O14/c1-6-7-8-9-10-11-12-16-19-53(86)73-44-22-20-43(21-23-44)38-54(87)74-45(24-30-67)61(92)83-56(41(5)85)66(97)79-48(27-33-70)58(89)78-50-29-35-72-65(96)55(40(4)84)82-62(93)49(28-34-71)76-57(88)46(25-31-68)77-63(94)51(36-39(2)3)80-64(95)52(37-42-17-14-13-15-18-42)81-59(90)47(26-32-69)75-60(50)91/h13-15,17-18,20-23,39-41,45-52,55-56,84-85H,6-12,16,19,24-38,67-71H2,1-5H3,(H,72,96)(H,73,86)(H,74,87)(H,75,91)(H,76,88)(H,77,94)(H,78,89)(H,79,97)(H,80,95)(H,81,90)(H,82,93)(H,83,92)/t40-,41-,45+,46+,47+,48+,49+,50+,51+,52-,55+,56+/m1/s1