(3R,4R,5S)-4-acetamido-3-pentan-3-yloxy-5-[(3-phenylphenyl)methylamino]cyclohexene-1-carboxylic acid

C27H34N2O4 — CID 162670902

IUPAC(3R,4R,5S)-4-acetamido-3-pentan-3-yloxy-5-[(3-phenylphenyl)methylamino]cyclohexene-1-carboxylic acid
SMILESCCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2cccc(-c3ccccc3)c2)[C@H]1NC(C)=O
InChIInChI=1S/C27H34N2O4/c1-4-23(5-2)33-25-16-22(27(31)32)15-24(26(25)29-18(3)30)28-17-19-10-9-13-21(14-19)20-11-7-6-8-12-20/h6-14,16,23-26,28H,4-5,15,17H2,1-3H3,(H,29,30)(H,31,32)/t24-,25+,26+/m0/s1
InChIKeySHIPDXCFQSQEIJ-JIMJEQGWSA-N
MW450.58 g/mol
LogP4.30
Rot. Bonds10

About (3R,4R,5S)-4-acetamido-3-pentan-3-yloxy-5-[(3-phenylphenyl)methylamino]cyclohexene-1-carboxylic acid

(3R,4R,5S)-4-acetamido-3-pentan-3-yloxy-5-[(3-phenylphenyl)methylamino]cyclohexene-1-carboxylic acid (PubChem CID 162670902) has the molecular formula C27H34N2O4 and a molecular weight of 450.58 g/mol. Its IUPAC name is (3R,4R,5S)-4-acetamido-3-pentan-3-yloxy-5-[(3-phenylphenyl)methylamino]cyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name(3R,4R,5S)-4-acetamido-3-pentan-3-yloxy-5-[(3-phenylphenyl)methylamino]cyclohexene-1-carboxylic acid
PubChem CID162670902
Molecular FormulaC27H34N2O4
Molecular Weight450.58 g/mol
Exact Mass450.25
IUPAC Name(3R,4R,5S)-4-acetamido-3-pentan-3-yloxy-5-[(3-phenylphenyl)methylamino]cyclohexene-1-carboxylic acid
SMILESCCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2cccc(-c3ccccc3)c2)[C@H]1NC(C)=O
InChIInChI=1S/C27H34N2O4/c1-4-23(5-2)33-25-16-22(27(31)32)15-24(26(25)29-18(3)30)28-17-19-10-9-13-21(14-19)20-11-7-6-8-12-20/h6-14,16,23-26,28H,4-5,15,17H2,1-3H3,(H,29,30)(H,31,32)/t24-,25+,26+/m0/s1
InChIKeySHIPDXCFQSQEIJ-JIMJEQGWSA-N
XLogP4.30
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.58
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (3R,4R,5S)-4-acetamido-3-pentan-3-yloxy-5-[(3-phenylphenyl)methylamino]cyclohexene-1-carboxylic acid with MolForge

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Related Compounds

4-[[[(3R,4R,5S)-4-acetamido-3-pentan-3-yloxy-5-[(4-phenylphenyl)methylamino]cyclohexene-1-carbonyl]amino]methyl]benzoic acid
CID 155524273
(3R,4R,5S)-4-acetamido-3-pentan-3-yloxy-5-[[4-[(1R)-1-phenylethoxy]phenyl]methylamino]cyclohexene-1-carboxylic acid
CID 162655038
(3R,4R,5S)-4-acetamido-N-[(4-chlorophenyl)methyl]-3-pentan-3-yloxy-5-[(4-phenylphenyl)methylamino]cyclohexene-1-carboxamide
CID 155568383
(3R,4R,5S)-4-acetamido-5-[[(3-chlorophenyl)methylamino]carbamoylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid
CID 164620835
(3R,4R,5S)-4-acetamido-5-[di(propan-2-yl)carbamothioylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid
CID 162644157
(3R,4R,5S)-4-acetamido-5-[(2-methylpropylamino)carbamoylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid
CID 164616658
ethyl 4,5-diacetamido-3-pentan-3-yloxycyclohexene-1-carboxylate
CID 146156596
(3R,4R,5S)-4-acetamido-5-[(N'-ethylcarbamimidoyl)amino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid;2,2,2-trifluoroacetic acid
CID 90671618
5-amino-3-pentan-3-yloxy-4-[(2,2,2-trideuterioacetyl)amino]cyclohexene-1-carboxylic acid
CID 71434284
(3S,4R,5R)-5-amino-3-pentan-3-yloxy-4-[(2,2,2-trideuterioacetyl)amino]cyclohexene-1-carboxylic acid
CID 169445096
(3S,4R)-4-acetamido-3-pentan-3-yloxycyclohexene-1-carboxylic acid
CID 10890909
(3R,4R,5S)-4-acetamido-5-[(5-cyclopenta-1,4-dien-1-ylfuran-2-yl)methylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid;(3R,4R,5S)-4-acetamido-5-[[5-(3-fluoro-5-methylphenyl)furan-2-yl]methylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid;(3R,4R,5S)-4-acetamido-5-[[5-(3-methoxy-4-methylphenyl)furan-2-yl]methylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid;(3R,4R,5S)-4-acetamido-5-[[5-(2-methylphenyl)furan-2-yl]methylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid;(3R,4R,5S)-4-acetamido-5-[[5-(3-methylphenyl)furan-2-yl]methylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid;methane
CID 167702992

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S)-4-acetamido-3-pentan-3-yloxy-5-[(3-phenylphenyl)methylamino]cyclohexene-1-carboxylic acid?
The IUPAC name of (3R,4R,5S)-4-acetamido-3-pentan-3-yloxy-5-[(3-phenylphenyl)methylamino]cyclohexene-1-carboxylic acid (CID 162670902) is (3R,4R,5S)-4-acetamido-3-pentan-3-yloxy-5-[(3-phenylphenyl)methylamino]cyclohexene-1-carboxylic acid.
What is the SMILES notation for (3R,4R,5S)-4-acetamido-3-pentan-3-yloxy-5-[(3-phenylphenyl)methylamino]cyclohexene-1-carboxylic acid?
The canonical SMILES for (3R,4R,5S)-4-acetamido-3-pentan-3-yloxy-5-[(3-phenylphenyl)methylamino]cyclohexene-1-carboxylic acid is CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2cccc(-c3ccccc3)c2)[C@H]1NC(C)=O.
What is the InChIKey of (3R,4R,5S)-4-acetamido-3-pentan-3-yloxy-5-[(3-phenylphenyl)methylamino]cyclohexene-1-carboxylic acid?
The InChIKey is SHIPDXCFQSQEIJ-JIMJEQGWSA-N. The full InChI is InChI=1S/C27H34N2O4/c1-4-23(5-2)33-25-16-22(27(31)32)15-24(26(25)29-18(3)30)28-17-19-10-9-13-21(14-19)20-11-7-6-8-12-20/h6-14,16,23-26,28H,4-5,15,17H2,1-3H3,(H,29,30)(H,31,32)/t24-,25+,26+/m0/s1.
What are the key properties of (3R,4R,5S)-4-acetamido-3-pentan-3-yloxy-5-[(3-phenylphenyl)methylamino]cyclohexene-1-carboxylic acid?
(3R,4R,5S)-4-acetamido-3-pentan-3-yloxy-5-[(3-phenylphenyl)methylamino]cyclohexene-1-carboxylic acid has a molecular weight of 450.58 g/mol, XLogP of 4.30, 10 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-3-pentan-3-yloxy-5-[(3-phenylphenyl)methylamino]cyclohexene-1-carboxylic acid is sourced from PubChem (CID 162670902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).