cis-(1R,2S)-2-[2-(N-[(1S,2S)-2-carboxycyclohexanecarbonyl]anilino)ethyl-phenylcarbamoyl]cyclohexane-1-carboxylic acid

C30H36N2O6 — CID 51863308

IUPACcis-(1R,2S)-2-[2-(N-[(1S,2S)-2-carboxycyclohexanecarbonyl]anilino)ethyl-phenylcarbamoyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)[C@H]1CCCC[C@@H]1C(=O)N(CCN(C(=O)[C@H]1CCCC[C@H]1C(=O)O)c1ccccc1)c1ccccc1
InChIInChI=1S/C30H36N2O6/c33-27(23-15-7-9-17-25(23)29(35)36)31(21-11-3-1-4-12-21)19-20-32(22-13-5-2-6-14-22)28(34)24-16-8-10-18-26(24)30(37)38/h1-6,11-14,23-26H,7-10,15-20H2,(H,35,36)(H,37,38)/t23-,24-,25-,26+/m0/s1
InChIKeyKDCQIZLSYMBHQG-ASDGIDEWSA-N
MW520.63 g/mol
LogP4.83
Rot. Bonds9

About cis-(1R,2S)-2-[2-(N-[(1S,2S)-2-carboxycyclohexanecarbonyl]anilino)ethyl-phenylcarbamoyl]cyclohexane-1-carboxylic acid

cis-(1R,2S)-2-[2-(N-[(1S,2S)-2-carboxycyclohexanecarbonyl]anilino)ethyl-phenylcarbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 51863308) has the molecular formula C30H36N2O6 and a molecular weight of 520.63 g/mol. Its IUPAC name is cis-(1R,2S)-2-[2-(N-[(1S,2S)-2-carboxycyclohexanecarbonyl]anilino)ethyl-phenylcarbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,2S)-2-[2-(N-[(1S,2S)-2-carboxycyclohexanecarbonyl]anilino)ethyl-phenylcarbamoyl]cyclohexane-1-carboxylic acid
PubChem CID51863308
Molecular FormulaC30H36N2O6
Molecular Weight520.63 g/mol
Exact Mass520.26
IUPAC Namecis-(1R,2S)-2-[2-(N-[(1S,2S)-2-carboxycyclohexanecarbonyl]anilino)ethyl-phenylcarbamoyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)[C@H]1CCCC[C@@H]1C(=O)N(CCN(C(=O)[C@H]1CCCC[C@H]1C(=O)O)c1ccccc1)c1ccccc1
InChIInChI=1S/C30H36N2O6/c33-27(23-15-7-9-17-25(23)29(35)36)31(21-11-3-1-4-12-21)19-20-32(22-13-5-2-6-14-22)28(34)24-16-8-10-18-26(24)30(37)38/h1-6,11-14,23-26H,7-10,15-20H2,(H,35,36)(H,37,38)/t23-,24-,25-,26+/m0/s1
InChIKeyKDCQIZLSYMBHQG-ASDGIDEWSA-N
XLogP4.83
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.63
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[ethyl(phenyl)carbamoyl]cyclopentane-1-carboxylic acid
CID 113360944
2-(N-[(1S,2R)-2-sulfanylcyclohexanecarbonyl]anilino)acetic acid
CID 20642356
2-[phenyl(thiophen-3-ylmethyl)carbamoyl]cyclobutane-1-carboxylic acid
CID 120976864
2-amino-N-butyl-N-phenylcyclopentane-1-carboxamide
CID 64850280
N-ethyl-2-(hydroxymethyl)-N-phenylcyclohexane-1-carboxamide
CID 82121758
2-[ethyl-(2-methylphenyl)carbamoyl]cyclopentane-1-carboxylic acid
CID 103977682
cis-(1R,2S)-2-[2-(N-methylanilino)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 124524957
2-[ethyl-(2-fluorophenyl)carbamoyl]cyclopentane-1-carboxylic acid
CID 103978665
cyclohexane-1,2-dicarboxylic acid;diphenylmethanone
CID 175435053
anthracene;cyclohexane-1,2-dicarboxylic acid
CID 160819171
cis-(1R,2S)-2-[benzyl(2-cyanoethyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 93234593
cis-(1R,2S)-N-(3-amino-3-oxopropyl)-N,2-diphenylcyclopropane-1-carboxamide
CID 95568350

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-[2-(N-[(1S,2S)-2-carboxycyclohexanecarbonyl]anilino)ethyl-phenylcarbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1R,2S)-2-[2-(N-[(1S,2S)-2-carboxycyclohexanecarbonyl]anilino)ethyl-phenylcarbamoyl]cyclohexane-1-carboxylic acid (CID 51863308) is cis-(1R,2S)-2-[2-(N-[(1S,2S)-2-carboxycyclohexanecarbonyl]anilino)ethyl-phenylcarbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,2S)-2-[2-(N-[(1S,2S)-2-carboxycyclohexanecarbonyl]anilino)ethyl-phenylcarbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1R,2S)-2-[2-(N-[(1S,2S)-2-carboxycyclohexanecarbonyl]anilino)ethyl-phenylcarbamoyl]cyclohexane-1-carboxylic acid is O=C(O)[C@H]1CCCC[C@@H]1C(=O)N(CCN(C(=O)[C@H]1CCCC[C@H]1C(=O)O)c1ccccc1)c1ccccc1.
What is the InChIKey of cis-(1R,2S)-2-[2-(N-[(1S,2S)-2-carboxycyclohexanecarbonyl]anilino)ethyl-phenylcarbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is KDCQIZLSYMBHQG-ASDGIDEWSA-N. The full InChI is InChI=1S/C30H36N2O6/c33-27(23-15-7-9-17-25(23)29(35)36)31(21-11-3-1-4-12-21)19-20-32(22-13-5-2-6-14-22)28(34)24-16-8-10-18-26(24)30(37)38/h1-6,11-14,23-26H,7-10,15-20H2,(H,35,36)(H,37,38)/t23-,24-,25-,26+/m0/s1.
What are the key properties of cis-(1R,2S)-2-[2-(N-[(1S,2S)-2-carboxycyclohexanecarbonyl]anilino)ethyl-phenylcarbamoyl]cyclohexane-1-carboxylic acid?
cis-(1R,2S)-2-[2-(N-[(1S,2S)-2-carboxycyclohexanecarbonyl]anilino)ethyl-phenylcarbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 520.63 g/mol, XLogP of 4.83, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-[2-(N-[(1S,2S)-2-carboxycyclohexanecarbonyl]anilino)ethyl-phenylcarbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 51863308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).