2-[[(1R,4S,5S)-4-hydroxy-5-(2-propan-2-yloxyanilino)cycloheptanecarbonyl]-[2-(3-methylphenyl)ethyl]amino]acetic acid

C28H38N2O5 — CID 110161255

IUPAC2-[[(1R,4S,5S)-4-hydroxy-5-(2-propan-2-yloxyanilino)cycloheptanecarbonyl]-[2-(3-methylphenyl)ethyl]amino]acetic acid
SMILESCc1cccc(CCN(CC(=O)O)C(=O)[C@@H]2CC[C@H](Nc3ccccc3OC(C)C)[C@@H](O)CC2)c1
InChIInChI=1S/C28H38N2O5/c1-19(2)35-26-10-5-4-9-24(26)29-23-13-11-22(12-14-25(23)31)28(34)30(18-27(32)33)16-15-21-8-6-7-20(3)17-21/h4-10,17,19,22-23,25,29,31H,11-16,18H2,1-3H3,(H,32,33)/t22-,23+,25+/m1/s1
InChIKeyUSCLTWJCFKJDPK-CUYJMHBOSA-N
MW482.62 g/mol
LogP4.27
Rot. Bonds10

About 2-[[(1R,4S,5S)-4-hydroxy-5-(2-propan-2-yloxyanilino)cycloheptanecarbonyl]-[2-(3-methylphenyl)ethyl]amino]acetic acid

2-[[(1R,4S,5S)-4-hydroxy-5-(2-propan-2-yloxyanilino)cycloheptanecarbonyl]-[2-(3-methylphenyl)ethyl]amino]acetic acid (PubChem CID 110161255) has the molecular formula C28H38N2O5 and a molecular weight of 482.62 g/mol. Its IUPAC name is 2-[[(1R,4S,5S)-4-hydroxy-5-(2-propan-2-yloxyanilino)cycloheptanecarbonyl]-[2-(3-methylphenyl)ethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(1R,4S,5S)-4-hydroxy-5-(2-propan-2-yloxyanilino)cycloheptanecarbonyl]-[2-(3-methylphenyl)ethyl]amino]acetic acid
PubChem CID110161255
Molecular FormulaC28H38N2O5
Molecular Weight482.62 g/mol
Exact Mass482.28
IUPAC Name2-[[(1R,4S,5S)-4-hydroxy-5-(2-propan-2-yloxyanilino)cycloheptanecarbonyl]-[2-(3-methylphenyl)ethyl]amino]acetic acid
SMILESCc1cccc(CCN(CC(=O)O)C(=O)[C@@H]2CC[C@H](Nc3ccccc3OC(C)C)[C@@H](O)CC2)c1
InChIInChI=1S/C28H38N2O5/c1-19(2)35-26-10-5-4-9-24(26)29-23-13-11-22(12-14-25(23)31)28(34)30(18-27(32)33)16-15-21-8-6-7-20(3)17-21/h4-10,17,19,22-23,25,29,31H,11-16,18H2,1-3H3,(H,32,33)/t22-,23+,25+/m1/s1
InChIKeyUSCLTWJCFKJDPK-CUYJMHBOSA-N
XLogP4.27
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.62
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[[(1R,4S,5S)-4-hydroxy-5-(2-propan-2-yloxyanilino)cycloheptanecarbonyl]-[2-(3-methylphenyl)ethyl]amino]acetic 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-[[(1R,4S,5S)-4-hydroxy-5-(3-propan-2-yloxyanilino)cycloheptanecarbonyl]-[2-(3-methylphenyl)ethyl]amino]acetic acid
CID 155988096
2-[[(1R,4S,5S)-4-hydroxy-5-(3-propan-2-yloxyanilino)cycloheptanecarbonyl]-(2-phenylethyl)amino]acetic acid
CID 129455372
2-[[(1R,4S,5S)-4-hydroxy-5-(2-propan-2-yloxyanilino)cycloheptanecarbonyl]-[(4-propan-2-yloxyphenyl)methyl]amino]acetic acid
CID 110161281
2-(3-methylphenyl)-N-(2-propan-2-yloxyphenyl)acetamide
CID 113098613
N-[(3-methylphenyl)methyl]-2-propan-2-yloxyaniline
CID 43739167
2-[cyclobutanecarbonyl(2-phenylethyl)amino]acetic acid
CID 119347597
2-[[(1R,4S,5S)-4-hydroxy-5-(3-propan-2-ylanilino)cycloheptanecarbonyl]-[(3-methoxyphenyl)methyl]amino]acetic acid
CID 129457547
2-[[(1R,4S,5S)-4-hydroxy-5-(4-propan-2-ylanilino)cycloheptanecarbonyl]-[(2-methoxyphenyl)methyl]amino]acetic acid
CID 110161292
1-[2-(3-methylphenyl)acetyl]-N-(2-propan-2-yloxyphenyl)piperidine-4-carboxamide
CID 113007640
2-[[(2R)-1-cyclohexyloxycarbonyl-2,3-dihydroindole-2-carbonyl]-[2-(3-methylphenyl)ethyl]amino]acetic acid
CID 54210960
(1R,4S,5S)-4-hydroxy-5-(2-propan-2-yloxyanilino)-N-[2-(trifluoromethyl)phenyl]sulfonylcycloheptane-1-carboxamide
CID 155988399
2-[(1-acetylpiperidine-4-carbonyl)-(2-phenylethyl)amino]acetic acid
CID 119347235

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,4S,5S)-4-hydroxy-5-(2-propan-2-yloxyanilino)cycloheptanecarbonyl]-[2-(3-methylphenyl)ethyl]amino]acetic acid?
The IUPAC name of 2-[[(1R,4S,5S)-4-hydroxy-5-(2-propan-2-yloxyanilino)cycloheptanecarbonyl]-[2-(3-methylphenyl)ethyl]amino]acetic acid (CID 110161255) is 2-[[(1R,4S,5S)-4-hydroxy-5-(2-propan-2-yloxyanilino)cycloheptanecarbonyl]-[2-(3-methylphenyl)ethyl]amino]acetic acid.
What is the SMILES notation for 2-[[(1R,4S,5S)-4-hydroxy-5-(2-propan-2-yloxyanilino)cycloheptanecarbonyl]-[2-(3-methylphenyl)ethyl]amino]acetic acid?
The canonical SMILES for 2-[[(1R,4S,5S)-4-hydroxy-5-(2-propan-2-yloxyanilino)cycloheptanecarbonyl]-[2-(3-methylphenyl)ethyl]amino]acetic acid is Cc1cccc(CCN(CC(=O)O)C(=O)[C@@H]2CC[C@H](Nc3ccccc3OC(C)C)[C@@H](O)CC2)c1.
What is the InChIKey of 2-[[(1R,4S,5S)-4-hydroxy-5-(2-propan-2-yloxyanilino)cycloheptanecarbonyl]-[2-(3-methylphenyl)ethyl]amino]acetic acid?
The InChIKey is USCLTWJCFKJDPK-CUYJMHBOSA-N. The full InChI is InChI=1S/C28H38N2O5/c1-19(2)35-26-10-5-4-9-24(26)29-23-13-11-22(12-14-25(23)31)28(34)30(18-27(32)33)16-15-21-8-6-7-20(3)17-21/h4-10,17,19,22-23,25,29,31H,11-16,18H2,1-3H3,(H,32,33)/t22-,23+,25+/m1/s1.
What are the key properties of 2-[[(1R,4S,5S)-4-hydroxy-5-(2-propan-2-yloxyanilino)cycloheptanecarbonyl]-[2-(3-methylphenyl)ethyl]amino]acetic acid?
2-[[(1R,4S,5S)-4-hydroxy-5-(2-propan-2-yloxyanilino)cycloheptanecarbonyl]-[2-(3-methylphenyl)ethyl]amino]acetic acid has a molecular weight of 482.62 g/mol, XLogP of 4.27, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,4S,5S)-4-hydroxy-5-(2-propan-2-yloxyanilino)cycloheptanecarbonyl]-[2-(3-methylphenyl)ethyl]amino]acetic acid is sourced from PubChem (CID 110161255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).