(1S,2S,5S)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-ethyl-5-hydroxy-5-(2-phenylethyl)cyclohexane-1-carboxamide

C31H51NO4 — CID 52949581

IUPAC(1S,2S,5S)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-ethyl-5-hydroxy-5-(2-phenylethyl)cyclohexane-1-carboxamide
SMILESCC[C@H]1CC[C@](O)(CCc2ccccc2)C[C@@H]1C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
InChIInChI=1S/C31H51NO4/c1-4-25-16-18-31(36,17-15-23-11-7-5-8-12-23)21-26(25)30(35)32-27(20-24-13-9-6-10-14-24)29(34)28(33)19-22(2)3/h5,7-8,11-12,22,24-29,33-34,36H,4,6,9-10,13-21H2,1-3H3,(H,32,35)/t25-,26-,27-,28-,29+,31+/m0/s1
InChIKeyFPPNIZRQSHPWLQ-KQKLXVRHSA-N
MW501.75 g/mol
LogP5.40
Rot. Bonds12

About (1S,2S,5S)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-ethyl-5-hydroxy-5-(2-phenylethyl)cyclohexane-1-carboxamide

(1S,2S,5S)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-ethyl-5-hydroxy-5-(2-phenylethyl)cyclohexane-1-carboxamide (PubChem CID 52949581) has the molecular formula C31H51NO4 and a molecular weight of 501.75 g/mol. Its IUPAC name is (1S,2S,5S)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-ethyl-5-hydroxy-5-(2-phenylethyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name(1S,2S,5S)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-ethyl-5-hydroxy-5-(2-phenylethyl)cyclohexane-1-carboxamide
PubChem CID52949581
Molecular FormulaC31H51NO4
Molecular Weight501.75 g/mol
Exact Mass501.38
IUPAC Name(1S,2S,5S)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-ethyl-5-hydroxy-5-(2-phenylethyl)cyclohexane-1-carboxamide
SMILESCC[C@H]1CC[C@](O)(CCc2ccccc2)C[C@@H]1C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
InChIInChI=1S/C31H51NO4/c1-4-25-16-18-31(36,17-15-23-11-7-5-8-12-23)21-26(25)30(35)32-27(20-24-13-9-6-10-14-24)29(34)28(33)19-22(2)3/h5,7-8,11-12,22,24-29,33-34,36H,4,6,9-10,13-21H2,1-3H3,(H,32,35)/t25-,26-,27-,28-,29+,31+/m0/s1
InChIKeyFPPNIZRQSHPWLQ-KQKLXVRHSA-N
XLogP5.40
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.75
LogP ≤ 55.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (1S,2S,5S)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-ethyl-5-hydroxy-5-(2-phenylethyl)cyclohexane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5S)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-ethyl-5-hydroxy-5-(2-phenylethyl)cyclohexane-1-carboxamide?
The IUPAC name of (1S,2S,5S)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-ethyl-5-hydroxy-5-(2-phenylethyl)cyclohexane-1-carboxamide (CID 52949581) is (1S,2S,5S)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-ethyl-5-hydroxy-5-(2-phenylethyl)cyclohexane-1-carboxamide.
What is the SMILES notation for (1S,2S,5S)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-ethyl-5-hydroxy-5-(2-phenylethyl)cyclohexane-1-carboxamide?
The canonical SMILES for (1S,2S,5S)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-ethyl-5-hydroxy-5-(2-phenylethyl)cyclohexane-1-carboxamide is CC[C@H]1CC[C@](O)(CCc2ccccc2)C[C@@H]1C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C.
What is the InChIKey of (1S,2S,5S)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-ethyl-5-hydroxy-5-(2-phenylethyl)cyclohexane-1-carboxamide?
The InChIKey is FPPNIZRQSHPWLQ-KQKLXVRHSA-N. The full InChI is InChI=1S/C31H51NO4/c1-4-25-16-18-31(36,17-15-23-11-7-5-8-12-23)21-26(25)30(35)32-27(20-24-13-9-6-10-14-24)29(34)28(33)19-22(2)3/h5,7-8,11-12,22,24-29,33-34,36H,4,6,9-10,13-21H2,1-3H3,(H,32,35)/t25-,26-,27-,28-,29+,31+/m0/s1.
What are the key properties of (1S,2S,5S)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-ethyl-5-hydroxy-5-(2-phenylethyl)cyclohexane-1-carboxamide?
(1S,2S,5S)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-ethyl-5-hydroxy-5-(2-phenylethyl)cyclohexane-1-carboxamide has a molecular weight of 501.75 g/mol, XLogP of 5.40, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5S)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-ethyl-5-hydroxy-5-(2-phenylethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 52949581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).