[2-[[4-[[(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]-2,3-dimethyl-4-oxobutanoyl]oxymethyl]-6-tert-butylphenyl] 6-[2-(methylcarbamoyl)phenyl]sulfanyl-3-[(E)-2-pyridin-2-ylethenyl]indazole-1-carboxylate

C83H112N18O17S — CID 168722142

IUPAC[2-[[4-[[(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]-2,3-dimethyl-4-oxobutanoyl]oxymethyl]-6-tert-butylphenyl] 6-[2-(methylcarbamoyl)phenyl]sulfanyl-3-[(E)-2-pyridin-2-ylethenyl]indazole-1-carboxylate
SMILESCNC(=O)c1ccccc1Sc1ccc2c(/C=C/c3ccccn3)nn(C(=O)Oc3c(COC(=O)C(C)C(C)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]4CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc5ccccc5)NC(=O)[C@H](CCN)NC4=O)[C@@H](C)O)cccc3C(C)(C)C)c2c1
InChIInChI=1S/C83H112N18O17S/c1-45(2)41-63-77(111)93-58(30-35-84)72(106)92-61(33-38-87)76(110)99-67(48(5)102)79(113)90-40-34-62(75(109)91-59(31-36-85)74(108)97-64(78(112)96-63)42-50-19-12-11-13-20-50)94-73(107)60(32-37-86)95-80(114)68(49(6)103)98-70(104)46(3)47(4)81(115)117-44-51-21-18-24-56(83(7,8)9)69(51)118-82(116)101-65-43-53(119-66-25-15-14-23-55(66)71(105)88-10)27-28-54(65)57(100-101)29-26-52-22-16-17-39-89-52/h11-29,39,43,45-49,58-64,67-68,102-103H,30-38,40-42,44,84-87H2,1-10H3,(H,88,105)(H,90,113)(H,91,109)(H,92,106)(H,93,111)(H,94,107)(H,95,114)(H,96,112)(H,97,108)(H,98,104)(H,99,110)/b29-26+/t46?,47?,48-,49-,58+,59+,60+,61+,62+,63+,64-,67+,68+/m1/s1
InChIKeyHRMBGTRJDWHPMH-RCQTZHPMSA-N
MW1665.98 g/mol
LogP1.10
Rot. Bonds30

About [2-[[4-[[(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]-2,3-dimethyl-4-oxobutanoyl]oxymethyl]-6-tert-butylphenyl] 6-[2-(methylcarbamoyl)phenyl]sulfanyl-3-[(E)-2-pyridin-2-ylethenyl]indazole-1-carboxylate

[2-[[4-[[(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]-2,3-dimethyl-4-oxobutanoyl]oxymethyl]-6-tert-butylphenyl] 6-[2-(methylcarbamoyl)phenyl]sulfanyl-3-[(E)-2-pyridin-2-ylethenyl]indazole-1-carboxylate (PubChem CID 168722142) has the molecular formula C83H112N18O17S and a molecular weight of 1665.98 g/mol. Its IUPAC name is [2-[[4-[[(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]-2,3-dimethyl-4-oxobutanoyl]oxymethyl]-6-tert-butylphenyl] 6-[2-(methylcarbamoyl)phenyl]sulfanyl-3-[(E)-2-pyridin-2-ylethenyl]indazole-1-carboxylate.

Molecular Properties

Compound Name[2-[[4-[[(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]-2,3-dimethyl-4-oxobutanoyl]oxymethyl]-6-tert-butylphenyl] 6-[2-(methylcarbamoyl)phenyl]sulfanyl-3-[(E)-2-pyridin-2-ylethenyl]indazole-1-carboxylate
PubChem CID168722142
Molecular FormulaC83H112N18O17S
Molecular Weight1665.98 g/mol
Exact Mass1664.82
IUPAC Name[2-[[4-[[(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]-2,3-dimethyl-4-oxobutanoyl]oxymethyl]-6-tert-butylphenyl] 6-[2-(methylcarbamoyl)phenyl]sulfanyl-3-[(E)-2-pyridin-2-ylethenyl]indazole-1-carboxylate
SMILESCNC(=O)c1ccccc1Sc1ccc2c(/C=C/c3ccccn3)nn(C(=O)Oc3c(COC(=O)C(C)C(C)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]4CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc5ccccc5)NC(=O)[C@H](CCN)NC4=O)[C@@H](C)O)cccc3C(C)(C)C)c2c1
InChIInChI=1S/C83H112N18O17S/c1-45(2)41-63-77(111)93-58(30-35-84)72(106)92-61(33-38-87)76(110)99-67(48(5)102)79(113)90-40-34-62(75(109)91-59(31-36-85)74(108)97-64(78(112)96-63)42-50-19-12-11-13-20-50)94-73(107)60(32-37-86)95-80(114)68(49(6)103)98-70(104)46(3)47(4)81(115)117-44-51-21-18-24-56(83(7,8)9)69(51)118-82(116)101-65-43-53(119-66-25-15-14-23-55(66)71(105)88-10)27-28-54(65)57(100-101)29-26-52-22-16-17-39-89-52/h11-29,39,43,45-49,58-64,67-68,102-103H,30-38,40-42,44,84-87H2,1-10H3,(H,88,105)(H,90,113)(H,91,109)(H,92,106)(H,93,111)(H,94,107)(H,95,114)(H,96,112)(H,97,108)(H,98,104)(H,99,110)/b29-26+/t46?,47?,48-,49-,58+,59+,60+,61+,62+,63+,64-,67+,68+/m1/s1
InChIKeyHRMBGTRJDWHPMH-RCQTZHPMSA-N
XLogP1.10
TPSA547.95 Ų
H-Bond Donors17
H-Bond Acceptors25
Rotatable Bonds30
Heavy Atoms119
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001665.98
LogP ≤ 51.10
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1025

Analyze [2-[[4-[[(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]-2,3-dimethyl-4-oxobutanoyl]oxymethyl]-6-tert-butylphenyl] 6-[2-(methylcarbamoyl)phenyl]sulfanyl-3-[(E)-2-pyridin-2-ylethenyl]indazole-1-carboxylate with MolForge

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Related Compounds

N'-[(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]-N-[1-[6-[2-(methylcarbamoyl)phenyl]sulfanyl-3-[(E)-2-pyridin-2-ylethenyl]indazol-1-yl]-1-oxopropan-2-yl]butanediamide
CID 168722132
N-[1-[[[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]disulfanyl]methyl]cyclobutyl]-N-methyl-6-[2-(methylcarbamoyl)phenyl]sulfanyl-3-[(E)-2-pyridin-2-ylethenyl]indazole-1-carboxamide
CID 168722104
N-[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]carbamoyl-methylamino]ethyl]-N-methyl-6-[2-(methylcarbamoyl)phenyl]sulfanyl-3-[(E)-2-phenylethenyl]indazole-1-carboxamide
CID 168721971
(2R)-2-amino-5-[2-[[3-[[(2S)-4-amino-1-[[(2R,3R)-1-[[4-amino-1-oxo-1-[[(3R,6R,9R,12R,18R,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1S)-1-hydroxyethyl]-12-(2-methylpropyl)-2,8,11,14,17,20-hexaoxo-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]-3-oxopropyl]-[6-[2-(methylcarbamoyl)phenyl]sulfanyl-3-[(E)-2-pyridin-2-ylethenyl]indazole-1-carbonyl]amino]ethyl-methylamino]-5-oxopentanoic acid
CID 168722175
[4-[[(2S)-2-[[(2S)-2-[[5-[[(2R,3S)-1-[[(2R)-4-amino-1-oxo-1-[[(3R,6R,9R,12R,15S,18R,21R)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1S)-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]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[[1-[[6-[2-(methylcarbamoyl)phenyl]sulfanyl-3-[(E)-2-pyridin-2-ylethenyl]indazole-1-carbonyl]amino]cyclobutyl]methyl]carbamate
CID 168722025
N-[4-amino-1-[[1-[[4-amino-1-oxo-1-[[6,9,18-tris(2-aminoethyl)-15-benzyl-3-(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]-6-methylheptanamide
CID 73161992
N-[(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]benzamide
CID 11629514
butan-2-yl 4-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-(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-methyl-4-oxobutanoate
CID 121429331
(2S)-2,6-diamino-N-[(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]hexanamide
CID 42603717
butyl 4-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1S)-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]-2,2-dimethyl-4-oxobutanoate
CID 130456010
[3-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1S)-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]-3-oxopropyl] 2,2-dimethylpentanoate
CID 130456037
(2S)-N-[(2S)-4-amino-1-oxo-1-[[(6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-(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]-2-[4-(dimethylamino)butanoylamino]-3-hydroxybutanamide
CID 139469332

Frequently Asked Questions

What is the IUPAC name of [2-[[4-[[(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]-2,3-dimethyl-4-oxobutanoyl]oxymethyl]-6-tert-butylphenyl] 6-[2-(methylcarbamoyl)phenyl]sulfanyl-3-[(E)-2-pyridin-2-ylethenyl]indazole-1-carboxylate?
The IUPAC name of [2-[[4-[[(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]-2,3-dimethyl-4-oxobutanoyl]oxymethyl]-6-tert-butylphenyl] 6-[2-(methylcarbamoyl)phenyl]sulfanyl-3-[(E)-2-pyridin-2-ylethenyl]indazole-1-carboxylate (CID 168722142) is [2-[[4-[[(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]-2,3-dimethyl-4-oxobutanoyl]oxymethyl]-6-tert-butylphenyl] 6-[2-(methylcarbamoyl)phenyl]sulfanyl-3-[(E)-2-pyridin-2-ylethenyl]indazole-1-carboxylate.
What is the SMILES notation for [2-[[4-[[(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]-2,3-dimethyl-4-oxobutanoyl]oxymethyl]-6-tert-butylphenyl] 6-[2-(methylcarbamoyl)phenyl]sulfanyl-3-[(E)-2-pyridin-2-ylethenyl]indazole-1-carboxylate?
The canonical SMILES for [2-[[4-[[(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]-2,3-dimethyl-4-oxobutanoyl]oxymethyl]-6-tert-butylphenyl] 6-[2-(methylcarbamoyl)phenyl]sulfanyl-3-[(E)-2-pyridin-2-ylethenyl]indazole-1-carboxylate is CNC(=O)c1ccccc1Sc1ccc2c(/C=C/c3ccccn3)nn(C(=O)Oc3c(COC(=O)C(C)C(C)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]4CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc5ccccc5)NC(=O)[C@H](CCN)NC4=O)[C@@H](C)O)cccc3C(C)(C)C)c2c1.
What is the InChIKey of [2-[[4-[[(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]-2,3-dimethyl-4-oxobutanoyl]oxymethyl]-6-tert-butylphenyl] 6-[2-(methylcarbamoyl)phenyl]sulfanyl-3-[(E)-2-pyridin-2-ylethenyl]indazole-1-carboxylate?
The InChIKey is HRMBGTRJDWHPMH-RCQTZHPMSA-N. The full InChI is InChI=1S/C83H112N18O17S/c1-45(2)41-63-77(111)93-58(30-35-84)72(106)92-61(33-38-87)76(110)99-67(48(5)102)79(113)90-40-34-62(75(109)91-59(31-36-85)74(108)97-64(78(112)96-63)42-50-19-12-11-13-20-50)94-73(107)60(32-37-86)95-80(114)68(49(6)103)98-70(104)46(3)47(4)81(115)117-44-51-21-18-24-56(83(7,8)9)69(51)118-82(116)101-65-43-53(119-66-25-15-14-23-55(66)71(105)88-10)27-28-54(65)57(100-101)29-26-52-22-16-17-39-89-52/h11-29,39,43,45-49,58-64,67-68,102-103H,30-38,40-42,44,84-87H2,1-10H3,(H,88,105)(H,90,113)(H,91,109)(H,92,106)(H,93,111)(H,94,107)(H,95,114)(H,96,112)(H,97,108)(H,98,104)(H,99,110)/b29-26+/t46?,47?,48-,49-,58+,59+,60+,61+,62+,63+,64-,67+,68+/m1/s1.
What are the key properties of [2-[[4-[[(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]-2,3-dimethyl-4-oxobutanoyl]oxymethyl]-6-tert-butylphenyl] 6-[2-(methylcarbamoyl)phenyl]sulfanyl-3-[(E)-2-pyridin-2-ylethenyl]indazole-1-carboxylate?
[2-[[4-[[(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]-2,3-dimethyl-4-oxobutanoyl]oxymethyl]-6-tert-butylphenyl] 6-[2-(methylcarbamoyl)phenyl]sulfanyl-3-[(E)-2-pyridin-2-ylethenyl]indazole-1-carboxylate has a molecular weight of 1665.98 g/mol, XLogP of 1.10, 30 rotatable bonds, 17 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-[[(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]-2,3-dimethyl-4-oxobutanoyl]oxymethyl]-6-tert-butylphenyl] 6-[2-(methylcarbamoyl)phenyl]sulfanyl-3-[(E)-2-pyridin-2-ylethenyl]indazole-1-carboxylate is sourced from PubChem (CID 168722142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).