(3R,4R,5S)-4-acetamido-N-[(4-chlorophenyl)methyl]-3-pentan-3-yloxy-5-[(4-phenylphenyl)methylamino]cyclohexene-1-carboxamide

C34H40ClN3O3 — CID 155568383

IUPAC(3R,4R,5S)-4-acetamido-N-[(4-chlorophenyl)methyl]-3-pentan-3-yloxy-5-[(4-phenylphenyl)methylamino]cyclohexene-1-carboxamide
SMILESCCC(CC)O[C@@H]1C=C(C(=O)NCc2ccc(Cl)cc2)C[C@H](NCc2ccc(-c3ccccc3)cc2)[C@H]1NC(C)=O
InChIInChI=1S/C34H40ClN3O3/c1-4-30(5-2)41-32-20-28(34(40)37-22-25-13-17-29(35)18-14-25)19-31(33(32)38-23(3)39)36-21-24-11-15-27(16-12-24)26-9-7-6-8-10-26/h6-18,20,30-33,36H,4-5,19,21-22H2,1-3H3,(H,37,40)(H,38,39)/t31-,32+,33+/m0/s1
InChIKeyFRIHLEMPYBMIFX-WIHCDAFUSA-N
MW574.17 g/mol
LogP6.19
Rot. Bonds12

About (3R,4R,5S)-4-acetamido-N-[(4-chlorophenyl)methyl]-3-pentan-3-yloxy-5-[(4-phenylphenyl)methylamino]cyclohexene-1-carboxamide

(3R,4R,5S)-4-acetamido-N-[(4-chlorophenyl)methyl]-3-pentan-3-yloxy-5-[(4-phenylphenyl)methylamino]cyclohexene-1-carboxamide (PubChem CID 155568383) has the molecular formula C34H40ClN3O3 and a molecular weight of 574.17 g/mol. Its IUPAC name is (3R,4R,5S)-4-acetamido-N-[(4-chlorophenyl)methyl]-3-pentan-3-yloxy-5-[(4-phenylphenyl)methylamino]cyclohexene-1-carboxamide.

Molecular Properties

Compound Name(3R,4R,5S)-4-acetamido-N-[(4-chlorophenyl)methyl]-3-pentan-3-yloxy-5-[(4-phenylphenyl)methylamino]cyclohexene-1-carboxamide
PubChem CID155568383
Molecular FormulaC34H40ClN3O3
Molecular Weight574.17 g/mol
Exact Mass573.28
IUPAC Name(3R,4R,5S)-4-acetamido-N-[(4-chlorophenyl)methyl]-3-pentan-3-yloxy-5-[(4-phenylphenyl)methylamino]cyclohexene-1-carboxamide
SMILESCCC(CC)O[C@@H]1C=C(C(=O)NCc2ccc(Cl)cc2)C[C@H](NCc2ccc(-c3ccccc3)cc2)[C@H]1NC(C)=O
InChIInChI=1S/C34H40ClN3O3/c1-4-30(5-2)41-32-20-28(34(40)37-22-25-13-17-29(35)18-14-25)19-31(33(32)38-23(3)39)36-21-24-11-15-27(16-12-24)26-9-7-6-8-10-26/h6-18,20,30-33,36H,4-5,19,21-22H2,1-3H3,(H,37,40)(H,38,39)/t31-,32+,33+/m0/s1
InChIKeyFRIHLEMPYBMIFX-WIHCDAFUSA-N
XLogP6.19
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.17
LogP ≤ 56.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S)-4-acetamido-N-[(4-chlorophenyl)methyl]-3-pentan-3-yloxy-5-[(4-phenylphenyl)methylamino]cyclohexene-1-carboxamide?
The IUPAC name of (3R,4R,5S)-4-acetamido-N-[(4-chlorophenyl)methyl]-3-pentan-3-yloxy-5-[(4-phenylphenyl)methylamino]cyclohexene-1-carboxamide (CID 155568383) is (3R,4R,5S)-4-acetamido-N-[(4-chlorophenyl)methyl]-3-pentan-3-yloxy-5-[(4-phenylphenyl)methylamino]cyclohexene-1-carboxamide.
What is the SMILES notation for (3R,4R,5S)-4-acetamido-N-[(4-chlorophenyl)methyl]-3-pentan-3-yloxy-5-[(4-phenylphenyl)methylamino]cyclohexene-1-carboxamide?
The canonical SMILES for (3R,4R,5S)-4-acetamido-N-[(4-chlorophenyl)methyl]-3-pentan-3-yloxy-5-[(4-phenylphenyl)methylamino]cyclohexene-1-carboxamide is CCC(CC)O[C@@H]1C=C(C(=O)NCc2ccc(Cl)cc2)C[C@H](NCc2ccc(-c3ccccc3)cc2)[C@H]1NC(C)=O.
What is the InChIKey of (3R,4R,5S)-4-acetamido-N-[(4-chlorophenyl)methyl]-3-pentan-3-yloxy-5-[(4-phenylphenyl)methylamino]cyclohexene-1-carboxamide?
The InChIKey is FRIHLEMPYBMIFX-WIHCDAFUSA-N. The full InChI is InChI=1S/C34H40ClN3O3/c1-4-30(5-2)41-32-20-28(34(40)37-22-25-13-17-29(35)18-14-25)19-31(33(32)38-23(3)39)36-21-24-11-15-27(16-12-24)26-9-7-6-8-10-26/h6-18,20,30-33,36H,4-5,19,21-22H2,1-3H3,(H,37,40)(H,38,39)/t31-,32+,33+/m0/s1.
What are the key properties of (3R,4R,5S)-4-acetamido-N-[(4-chlorophenyl)methyl]-3-pentan-3-yloxy-5-[(4-phenylphenyl)methylamino]cyclohexene-1-carboxamide?
(3R,4R,5S)-4-acetamido-N-[(4-chlorophenyl)methyl]-3-pentan-3-yloxy-5-[(4-phenylphenyl)methylamino]cyclohexene-1-carboxamide has a molecular weight of 574.17 g/mol, XLogP of 6.19, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5S)-4-acetamido-N-[(4-chlorophenyl)methyl]-3-pentan-3-yloxy-5-[(4-phenylphenyl)methylamino]cyclohexene-1-carboxamide is sourced from PubChem (CID 155568383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).