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

C37H43N5O6 — CID 123723572

IUPAC4-[4-[3-(1H-indazol-6-ylamino)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxopropyl]phenyl]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1-c1ccc(CC(NC(=O)C2CCC(CNC(=O)OC(C)(C)C)CC2)C(=O)Nc2ccc3cn[nH]c3c2)cc1
InChIInChI=1S/C37H43N5O6/c1-22-17-27(35(45)46)14-16-30(22)25-9-5-23(6-10-25)18-32(34(44)40-29-15-13-28-21-39-42-31(28)19-29)41-33(43)26-11-7-24(8-12-26)20-38-36(47)48-37(2,3)4/h5-6,9-10,13-17,19,21,24,26,32H,7-8,11-12,18,20H2,1-4H3,(H,38,47)(H,39,42)(H,40,44)(H,41,43)(H,45,46)
InChIKeyCFTWHQHBVIVVCP-UHFFFAOYSA-N
MW653.78 g/mol
LogP6.23
Rot. Bonds10

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

4-[4-[3-(1H-indazol-6-ylamino)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxopropyl]phenyl]-3-methylbenzoic acid (PubChem CID 123723572) has the molecular formula C37H43N5O6 and a molecular weight of 653.78 g/mol. Its IUPAC name is 4-[4-[3-(1H-indazol-6-ylamino)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxopropyl]phenyl]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[4-[3-(1H-indazol-6-ylamino)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxopropyl]phenyl]-3-methylbenzoic acid
PubChem CID123723572
Molecular FormulaC37H43N5O6
Molecular Weight653.78 g/mol
Exact Mass653.32
IUPAC Name4-[4-[3-(1H-indazol-6-ylamino)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxopropyl]phenyl]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1-c1ccc(CC(NC(=O)C2CCC(CNC(=O)OC(C)(C)C)CC2)C(=O)Nc2ccc3cn[nH]c3c2)cc1
InChIInChI=1S/C37H43N5O6/c1-22-17-27(35(45)46)14-16-30(22)25-9-5-23(6-10-25)18-32(34(44)40-29-15-13-28-21-39-42-31(28)19-29)41-33(43)26-11-7-24(8-12-26)20-38-36(47)48-37(2,3)4/h5-6,9-10,13-17,19,21,24,26,32H,7-8,11-12,18,20H2,1-4H3,(H,38,47)(H,39,42)(H,40,44)(H,41,43)(H,45,46)
InChIKeyCFTWHQHBVIVVCP-UHFFFAOYSA-N
XLogP6.23
TPSA162.51 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.78
LogP ≤ 56.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-(3-(3H-benzo[e]indazol-7-yl)propanamido)benzoic acid
CID 11646179
2-[4-[[5-(1-Phenylpropylcarbamoyl)-2-propylindazol-3-yl]methyl]phenyl]benzoic acid
CID 76310609
US10570118, Example 10
CID 137432575
4-[6-[(6-fluoro-1H-indazole-4-carbonyl)amino]-2,3-dihydro-1H-isoindol-4-yl]benzoic acid
CID 177665212
[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
tert-butyl 4-[4-[4-[(2S)-3-(1H-indazol-6-ylamino)-2-[[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxopropyl]phenyl]-3-methylbenzoyl]piperazine-1-carboxylate;2,2,2-trifluoroacetic acid
CID 122528174

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(1H-indazol-6-ylamino)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxopropyl]phenyl]-3-methylbenzoic acid?
The IUPAC name of 4-[4-[3-(1H-indazol-6-ylamino)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxopropyl]phenyl]-3-methylbenzoic acid (CID 123723572) is 4-[4-[3-(1H-indazol-6-ylamino)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxopropyl]phenyl]-3-methylbenzoic acid.
What is the SMILES notation for 4-[4-[3-(1H-indazol-6-ylamino)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxopropyl]phenyl]-3-methylbenzoic acid?
The canonical SMILES for 4-[4-[3-(1H-indazol-6-ylamino)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxopropyl]phenyl]-3-methylbenzoic acid is Cc1cc(C(=O)O)ccc1-c1ccc(CC(NC(=O)C2CCC(CNC(=O)OC(C)(C)C)CC2)C(=O)Nc2ccc3cn[nH]c3c2)cc1.
What is the InChIKey of 4-[4-[3-(1H-indazol-6-ylamino)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxopropyl]phenyl]-3-methylbenzoic acid?
The InChIKey is CFTWHQHBVIVVCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43N5O6/c1-22-17-27(35(45)46)14-16-30(22)25-9-5-23(6-10-25)18-32(34(44)40-29-15-13-28-21-39-42-31(28)19-29)41-33(43)26-11-7-24(8-12-26)20-38-36(47)48-37(2,3)4/h5-6,9-10,13-17,19,21,24,26,32H,7-8,11-12,18,20H2,1-4H3,(H,38,47)(H,39,42)(H,40,44)(H,41,43)(H,45,46).
What are the key properties of 4-[4-[3-(1H-indazol-6-ylamino)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxopropyl]phenyl]-3-methylbenzoic acid?
4-[4-[3-(1H-indazol-6-ylamino)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxopropyl]phenyl]-3-methylbenzoic acid has a molecular weight of 653.78 g/mol, XLogP of 6.23, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(1H-indazol-6-ylamino)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxopropyl]phenyl]-3-methylbenzoic acid is sourced from PubChem (CID 123723572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).