4-[3-[3-(1H-indazol-6-ylamino)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxopropyl]phenyl]benzoic acid

C36H41N5O6 — CID 123594952

IUPAC4-[3-[3-(1H-indazol-6-ylamino)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxopropyl]phenyl]benzoic acid
SMILESCC(C)(C)OC(=O)NCC1CCC(C(=O)NC(Cc2cccc(-c3ccc(C(=O)O)cc3)c2)C(=O)Nc2ccc3cn[nH]c3c2)CC1
InChIInChI=1S/C36H41N5O6/c1-36(2,3)47-35(46)37-20-22-7-9-25(10-8-22)32(42)40-31(33(43)39-29-16-15-28-21-38-41-30(28)19-29)18-23-5-4-6-27(17-23)24-11-13-26(14-12-24)34(44)45/h4-6,11-17,19,21-22,25,31H,7-10,18,20H2,1-3H3,(H,37,46)(H,38,41)(H,39,43)(H,40,42)(H,44,45)
InChIKeyUPMLRGFWHLZGKR-UHFFFAOYSA-N
MW639.75 g/mol
LogP5.93
Rot. Bonds10

About 4-[3-[3-(1H-indazol-6-ylamino)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxopropyl]phenyl]benzoic acid

4-[3-[3-(1H-indazol-6-ylamino)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxopropyl]phenyl]benzoic acid (PubChem CID 123594952) has the molecular formula C36H41N5O6 and a molecular weight of 639.75 g/mol. Its IUPAC name is 4-[3-[3-(1H-indazol-6-ylamino)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxopropyl]phenyl]benzoic acid.

Molecular Properties

Compound Name4-[3-[3-(1H-indazol-6-ylamino)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxopropyl]phenyl]benzoic acid
PubChem CID123594952
Molecular FormulaC36H41N5O6
Molecular Weight639.75 g/mol
Exact Mass639.31
IUPAC Name4-[3-[3-(1H-indazol-6-ylamino)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxopropyl]phenyl]benzoic acid
SMILESCC(C)(C)OC(=O)NCC1CCC(C(=O)NC(Cc2cccc(-c3ccc(C(=O)O)cc3)c2)C(=O)Nc2ccc3cn[nH]c3c2)CC1
InChIInChI=1S/C36H41N5O6/c1-36(2,3)47-35(46)37-20-22-7-9-25(10-8-22)32(42)40-31(33(43)39-29-16-15-28-21-38-41-30(28)19-29)18-23-5-4-6-27(17-23)24-11-13-26(14-12-24)34(44)45/h4-6,11-17,19,21-22,25,31H,7-10,18,20H2,1-3H3,(H,37,46)(H,38,41)(H,39,43)(H,40,42)(H,44,45)
InChIKeyUPMLRGFWHLZGKR-UHFFFAOYSA-N
XLogP5.93
TPSA162.51 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.75
LogP ≤ 55.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze 4-[3-[3-(1H-indazol-6-ylamino)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxopropyl]phenyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-[[5-(1-Phenylpropylcarbamoyl)-2-propylindazol-3-yl]methyl]phenyl]benzoic acid
CID 76310609
US11479533, Example 68
CID 137425607
benzyl N-[(1S)-2-[3-(aminomethyl)anilino]-1-[4-(1H-indazol-6-yl)phenyl]-2-oxoethyl]carbamate
CID 177663511
4-[6-[(6-fluoro-1H-indazole-4-carbonyl)amino]-2,3-dihydro-1H-isoindol-4-yl]benzoic acid
CID 177665212
N-[2-[[(3R)-1-[4-hydroxy-4-(1H-indazol-5-yl)cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 66787812
[4-[[(2S)-3-[3-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]phenyl]-1-(1H-indazol-6-ylamino)-1-oxopropan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid;2,2,2-trifluoroacetic acid
CID 122484001
[4-[[(2S)-1-(1H-indazol-6-ylamino)-3-[3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]phenyl]phenyl]-1-oxopropan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid;2,2,2-trifluoroacetic acid
CID 122484083
4-[[4-[3-[(2S)-3-(1H-indazol-6-ylamino)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxopropyl]phenyl]benzoyl]amino]piperidine-1-carboxylic acid;2,2,2-trifluoroacetic acid
CID 122484140
tert-butyl 4-[({3'-[(2S)-2-{[(trans-4-{[(tert-butoxycarbonyl)amino]methyl}cyclohexyl)carbonyl]amino}-3-(1H-indazol-6-ylamino)-3-oxopropyl]biphenyl-4-yl}carbonyl)amino]piperidine-1-carboxylate trifluoroacetate
CID 122484307
[4-[[(2S)-1-(1H-indazol-6-ylamino)-3-[4-[2-methyl-4-(propan-2-ylcarbamoyl)phenyl]phenyl]-1-oxopropan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid;2,2,2-trifluoroacetic acid
CID 122528077
[4-[[(2S)-1-(1H-indazol-6-ylamino)-3-[4-[2-methyl-4-[2-[(2-methylpropan-2-yl)oxy]ethylcarbamoyl]phenyl]phenyl]-1-oxopropan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid;2,2,2-trifluoroacetic acid
CID 122528166
tert-butyl 4-[({4'-[(2S)-2-{[(trans-4-{[(tert-butoxycarbonyl)amino]methyl}cyclohexyl)-carbonyl]amino}-3-(1H-indazol-6-ylamino)-3-oxopropyl]-2-methylbiphenyl-4-yl}carbonyl)amino]piperidine-1-carboxylate trifluoroacetate
CID 122528172

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-(1H-indazol-6-ylamino)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxopropyl]phenyl]benzoic acid?
The IUPAC name of 4-[3-[3-(1H-indazol-6-ylamino)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxopropyl]phenyl]benzoic acid (CID 123594952) is 4-[3-[3-(1H-indazol-6-ylamino)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxopropyl]phenyl]benzoic acid.
What is the SMILES notation for 4-[3-[3-(1H-indazol-6-ylamino)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxopropyl]phenyl]benzoic acid?
The canonical SMILES for 4-[3-[3-(1H-indazol-6-ylamino)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxopropyl]phenyl]benzoic acid is CC(C)(C)OC(=O)NCC1CCC(C(=O)NC(Cc2cccc(-c3ccc(C(=O)O)cc3)c2)C(=O)Nc2ccc3cn[nH]c3c2)CC1.
What is the InChIKey of 4-[3-[3-(1H-indazol-6-ylamino)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxopropyl]phenyl]benzoic acid?
The InChIKey is UPMLRGFWHLZGKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41N5O6/c1-36(2,3)47-35(46)37-20-22-7-9-25(10-8-22)32(42)40-31(33(43)39-29-16-15-28-21-38-41-30(28)19-29)18-23-5-4-6-27(17-23)24-11-13-26(14-12-24)34(44)45/h4-6,11-17,19,21-22,25,31H,7-10,18,20H2,1-3H3,(H,37,46)(H,38,41)(H,39,43)(H,40,42)(H,44,45).
What are the key properties of 4-[3-[3-(1H-indazol-6-ylamino)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxopropyl]phenyl]benzoic acid?
4-[3-[3-(1H-indazol-6-ylamino)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxopropyl]phenyl]benzoic acid has a molecular weight of 639.75 g/mol, XLogP of 5.93, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-(1H-indazol-6-ylamino)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxopropyl]phenyl]benzoic acid is sourced from PubChem (CID 123594952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).