4-[[(3R)-3-[(3-cyclohexyl-2-phenylindazole-6-carbonyl)amino]butanoyl]amino]benzoic acid

C31H32N4O4 — CID 54761247

IUPAC4-[[(3R)-3-[(3-cyclohexyl-2-phenylindazole-6-carbonyl)amino]butanoyl]amino]benzoic acid
SMILESC[C@H](CC(=O)Nc1ccc(C(=O)O)cc1)NC(=O)c1ccc2c(C3CCCCC3)n(-c3ccccc3)nc2c1
InChIInChI=1S/C31H32N4O4/c1-20(18-28(36)33-24-15-12-22(13-16-24)31(38)39)32-30(37)23-14-17-26-27(19-23)34-35(25-10-6-3-7-11-25)29(26)21-8-4-2-5-9-21/h3,6-7,10-17,19-21H,2,4-5,8-9,18H2,1H3,(H,32,37)(H,33,36)(H,38,39)/t20-/m1/s1
InChIKeyRFLWYNBBKVODCI-HXUWFJFHSA-N
MW524.62 g/mol
LogP5.92
Rot. Bonds8

About 4-[[(3R)-3-[(3-cyclohexyl-2-phenylindazole-6-carbonyl)amino]butanoyl]amino]benzoic acid

4-[[(3R)-3-[(3-cyclohexyl-2-phenylindazole-6-carbonyl)amino]butanoyl]amino]benzoic acid (PubChem CID 54761247) has the molecular formula C31H32N4O4 and a molecular weight of 524.62 g/mol. Its IUPAC name is 4-[[(3R)-3-[(3-cyclohexyl-2-phenylindazole-6-carbonyl)amino]butanoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[(3R)-3-[(3-cyclohexyl-2-phenylindazole-6-carbonyl)amino]butanoyl]amino]benzoic acid
PubChem CID54761247
Molecular FormulaC31H32N4O4
Molecular Weight524.62 g/mol
Exact Mass524.24
IUPAC Name4-[[(3R)-3-[(3-cyclohexyl-2-phenylindazole-6-carbonyl)amino]butanoyl]amino]benzoic acid
SMILESC[C@H](CC(=O)Nc1ccc(C(=O)O)cc1)NC(=O)c1ccc2c(C3CCCCC3)n(-c3ccccc3)nc2c1
InChIInChI=1S/C31H32N4O4/c1-20(18-28(36)33-24-15-12-22(13-16-24)31(38)39)32-30(37)23-14-17-26-27(19-23)34-35(25-10-6-3-7-11-25)29(26)21-8-4-2-5-9-21/h3,6-7,10-17,19-21H,2,4-5,8-9,18H2,1H3,(H,32,37)(H,33,36)(H,38,39)/t20-/m1/s1
InChIKeyRFLWYNBBKVODCI-HXUWFJFHSA-N
XLogP5.92
TPSA113.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.62
LogP ≤ 55.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3R)-3-[(3-cyclohexyl-2-phenylindazole-6-carbonyl)amino]butanoyl]amino]benzoic acid?
The IUPAC name of 4-[[(3R)-3-[(3-cyclohexyl-2-phenylindazole-6-carbonyl)amino]butanoyl]amino]benzoic acid (CID 54761247) is 4-[[(3R)-3-[(3-cyclohexyl-2-phenylindazole-6-carbonyl)amino]butanoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[(3R)-3-[(3-cyclohexyl-2-phenylindazole-6-carbonyl)amino]butanoyl]amino]benzoic acid?
The canonical SMILES for 4-[[(3R)-3-[(3-cyclohexyl-2-phenylindazole-6-carbonyl)amino]butanoyl]amino]benzoic acid is C[C@H](CC(=O)Nc1ccc(C(=O)O)cc1)NC(=O)c1ccc2c(C3CCCCC3)n(-c3ccccc3)nc2c1.
What is the InChIKey of 4-[[(3R)-3-[(3-cyclohexyl-2-phenylindazole-6-carbonyl)amino]butanoyl]amino]benzoic acid?
The InChIKey is RFLWYNBBKVODCI-HXUWFJFHSA-N. The full InChI is InChI=1S/C31H32N4O4/c1-20(18-28(36)33-24-15-12-22(13-16-24)31(38)39)32-30(37)23-14-17-26-27(19-23)34-35(25-10-6-3-7-11-25)29(26)21-8-4-2-5-9-21/h3,6-7,10-17,19-21H,2,4-5,8-9,18H2,1H3,(H,32,37)(H,33,36)(H,38,39)/t20-/m1/s1.
What are the key properties of 4-[[(3R)-3-[(3-cyclohexyl-2-phenylindazole-6-carbonyl)amino]butanoyl]amino]benzoic acid?
4-[[(3R)-3-[(3-cyclohexyl-2-phenylindazole-6-carbonyl)amino]butanoyl]amino]benzoic acid has a molecular weight of 524.62 g/mol, XLogP of 5.92, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3R)-3-[(3-cyclohexyl-2-phenylindazole-6-carbonyl)amino]butanoyl]amino]benzoic acid is sourced from PubChem (CID 54761247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).