(1S)-2-[[1-(3,5-diethoxy-4-methylphenyl)ethyl-(4-phenylbutyl)carbamoyl]amino]cyclopentane-1-carboxylic acid

C30H42N2O5 — CID 176799233

IUPAC(1S)-2-[[1-(3,5-diethoxy-4-methylphenyl)ethyl-(4-phenylbutyl)carbamoyl]amino]cyclopentane-1-carboxylic acid
SMILESCCOc1cc(C(C)N(CCCCc2ccccc2)C(=O)NC2CCC[C@@H]2C(=O)O)cc(OCC)c1C
InChIInChI=1S/C30H42N2O5/c1-5-36-27-19-24(20-28(21(27)3)37-6-2)22(4)32(18-11-10-15-23-13-8-7-9-14-23)30(35)31-26-17-12-16-25(26)29(33)34/h7-9,13-14,19-20,22,25-26H,5-6,10-12,15-18H2,1-4H3,(H,31,35)(H,33,34)/t22?,25-,26?/m0/s1
InChIKeyYEIVNJKTWCUBNQ-FQHXLYSSSA-N
MW510.68 g/mol
LogP6.14
Rot. Bonds13

About (1S)-2-[[1-(3,5-diethoxy-4-methylphenyl)ethyl-(4-phenylbutyl)carbamoyl]amino]cyclopentane-1-carboxylic acid

(1S)-2-[[1-(3,5-diethoxy-4-methylphenyl)ethyl-(4-phenylbutyl)carbamoyl]amino]cyclopentane-1-carboxylic acid (PubChem CID 176799233) has the molecular formula C30H42N2O5 and a molecular weight of 510.68 g/mol. Its IUPAC name is (1S)-2-[[1-(3,5-diethoxy-4-methylphenyl)ethyl-(4-phenylbutyl)carbamoyl]amino]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name(1S)-2-[[1-(3,5-diethoxy-4-methylphenyl)ethyl-(4-phenylbutyl)carbamoyl]amino]cyclopentane-1-carboxylic acid
PubChem CID176799233
Molecular FormulaC30H42N2O5
Molecular Weight510.68 g/mol
Exact Mass510.31
IUPAC Name(1S)-2-[[1-(3,5-diethoxy-4-methylphenyl)ethyl-(4-phenylbutyl)carbamoyl]amino]cyclopentane-1-carboxylic acid
SMILESCCOc1cc(C(C)N(CCCCc2ccccc2)C(=O)NC2CCC[C@@H]2C(=O)O)cc(OCC)c1C
InChIInChI=1S/C30H42N2O5/c1-5-36-27-19-24(20-28(21(27)3)37-6-2)22(4)32(18-11-10-15-23-13-8-7-9-14-23)30(35)31-26-17-12-16-25(26)29(33)34/h7-9,13-14,19-20,22,25-26H,5-6,10-12,15-18H2,1-4H3,(H,31,35)(H,33,34)/t22?,25-,26?/m0/s1
InChIKeyYEIVNJKTWCUBNQ-FQHXLYSSSA-N
XLogP6.14
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.68
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[[[(1R)-1-(3,5-diethoxy-4-methylphenyl)ethyl]-(4-phenylbutyl)carbamoyl]amino]-3-propan-2-yloxycyclobutane-1-carboxylic acid
CID 176799236
1-[1-(3,5-diethoxy-4-methylphenyl)ethyl]-1-(4-phenylbutyl)-3-[1-(2H-tetrazol-5-yl)cyclopentyl]urea
CID 176799308
methyl 1-[[[(1R)-1-(3,5-diethoxy-4-methylphenyl)ethyl]-(4-phenylbutyl)carbamoyl]-methylamino]-3,3-difluorocyclobutane-1-carboxylate
CID 163212597
1-[[[(1R)-1-(3,5-dimethoxy-4-methylphenyl)ethyl]-(4-phenylbutyl)carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid
CID 176799166
1-[[[(1R)-1-(3,5-diethoxy-4-methylphenyl)ethyl]-(3-pyridin-2-ylpropyl)carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid
CID 176799318
1-[1-[3,5-diethoxy-4-(1-hydroxyethyl)phenyl]ethyl]-3-[3,3-difluoro-1-(2H-tetrazol-5-yl)cyclobutyl]-1-(4-phenylbutyl)urea
CID 175217333
1-[1-(4-acetyl-3,5-diethoxyphenyl)ethyl]-3-[3,3-difluoro-1-(2H-tetrazol-5-yl)cyclobutyl]-1-(4-phenylbutyl)urea
CID 175217736
methyl 1-[[1-(3,5-diethoxy-4-methylphenyl)ethyl-(4-phenylpentyl)carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylate
CID 175219853
1-[[1-(3,5-diethoxy-4-methylphenyl)ethyl-[2-(2,3-dihydro-1H-inden-2-yl)ethyl]carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid
CID 175207867
1-[[1-(3,5-diethoxy-4-methylphenyl)ethyl-[3-(4-fluorophenoxy)propyl]carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid
CID 176799151
1-[[1-[3,5-diethoxy-2-ethyl-4-(1-hydroxyethyl)phenyl]ethyl-(4-phenylbutyl)carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid
CID 167096069
(2R)-N-cyclohexyl-2-[2-phenylethyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]propanamide
CID 100520633

Frequently Asked Questions

What is the IUPAC name of (1S)-2-[[1-(3,5-diethoxy-4-methylphenyl)ethyl-(4-phenylbutyl)carbamoyl]amino]cyclopentane-1-carboxylic acid?
The IUPAC name of (1S)-2-[[1-(3,5-diethoxy-4-methylphenyl)ethyl-(4-phenylbutyl)carbamoyl]amino]cyclopentane-1-carboxylic acid (CID 176799233) is (1S)-2-[[1-(3,5-diethoxy-4-methylphenyl)ethyl-(4-phenylbutyl)carbamoyl]amino]cyclopentane-1-carboxylic acid.
What is the SMILES notation for (1S)-2-[[1-(3,5-diethoxy-4-methylphenyl)ethyl-(4-phenylbutyl)carbamoyl]amino]cyclopentane-1-carboxylic acid?
The canonical SMILES for (1S)-2-[[1-(3,5-diethoxy-4-methylphenyl)ethyl-(4-phenylbutyl)carbamoyl]amino]cyclopentane-1-carboxylic acid is CCOc1cc(C(C)N(CCCCc2ccccc2)C(=O)NC2CCC[C@@H]2C(=O)O)cc(OCC)c1C.
What is the InChIKey of (1S)-2-[[1-(3,5-diethoxy-4-methylphenyl)ethyl-(4-phenylbutyl)carbamoyl]amino]cyclopentane-1-carboxylic acid?
The InChIKey is YEIVNJKTWCUBNQ-FQHXLYSSSA-N. The full InChI is InChI=1S/C30H42N2O5/c1-5-36-27-19-24(20-28(21(27)3)37-6-2)22(4)32(18-11-10-15-23-13-8-7-9-14-23)30(35)31-26-17-12-16-25(26)29(33)34/h7-9,13-14,19-20,22,25-26H,5-6,10-12,15-18H2,1-4H3,(H,31,35)(H,33,34)/t22?,25-,26?/m0/s1.
What are the key properties of (1S)-2-[[1-(3,5-diethoxy-4-methylphenyl)ethyl-(4-phenylbutyl)carbamoyl]amino]cyclopentane-1-carboxylic acid?
(1S)-2-[[1-(3,5-diethoxy-4-methylphenyl)ethyl-(4-phenylbutyl)carbamoyl]amino]cyclopentane-1-carboxylic acid has a molecular weight of 510.68 g/mol, XLogP of 6.14, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-[[1-(3,5-diethoxy-4-methylphenyl)ethyl-(4-phenylbutyl)carbamoyl]amino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 176799233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).