4-[[[(3R,4R,5S)-4-acetamido-3-pentan-3-yloxy-5-[(4-phenylphenyl)methylamino]cyclohexene-1-carbonyl]amino]methyl]benzoic acid

C35H41N3O5 — CID 155524273

IUPAC4-[[[(3R,4R,5S)-4-acetamido-3-pentan-3-yloxy-5-[(4-phenylphenyl)methylamino]cyclohexene-1-carbonyl]amino]methyl]benzoic acid
SMILESCCC(CC)O[C@@H]1C=C(C(=O)NCc2ccc(C(=O)O)cc2)C[C@H](NCc2ccc(-c3ccccc3)cc2)[C@H]1NC(C)=O
InChIInChI=1S/C35H41N3O5/c1-4-30(5-2)43-32-20-29(34(40)37-22-25-13-17-28(18-14-25)35(41)42)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)(H,41,42)/t31-,32+,33+/m0/s1
InChIKeyPICQSQIBDNMOOA-WIHCDAFUSA-N
MW583.73 g/mol
LogP5.24
Rot. Bonds13

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

4-[[[(3R,4R,5S)-4-acetamido-3-pentan-3-yloxy-5-[(4-phenylphenyl)methylamino]cyclohexene-1-carbonyl]amino]methyl]benzoic acid (PubChem CID 155524273) has the molecular formula C35H41N3O5 and a molecular weight of 583.73 g/mol. Its IUPAC name is 4-[[[(3R,4R,5S)-4-acetamido-3-pentan-3-yloxy-5-[(4-phenylphenyl)methylamino]cyclohexene-1-carbonyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[(3R,4R,5S)-4-acetamido-3-pentan-3-yloxy-5-[(4-phenylphenyl)methylamino]cyclohexene-1-carbonyl]amino]methyl]benzoic acid
PubChem CID155524273
Molecular FormulaC35H41N3O5
Molecular Weight583.73 g/mol
Exact Mass583.30
IUPAC Name4-[[[(3R,4R,5S)-4-acetamido-3-pentan-3-yloxy-5-[(4-phenylphenyl)methylamino]cyclohexene-1-carbonyl]amino]methyl]benzoic acid
SMILESCCC(CC)O[C@@H]1C=C(C(=O)NCc2ccc(C(=O)O)cc2)C[C@H](NCc2ccc(-c3ccccc3)cc2)[C@H]1NC(C)=O
InChIInChI=1S/C35H41N3O5/c1-4-30(5-2)43-32-20-29(34(40)37-22-25-13-17-28(18-14-25)35(41)42)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)(H,41,42)/t31-,32+,33+/m0/s1
InChIKeyPICQSQIBDNMOOA-WIHCDAFUSA-N
XLogP5.24
TPSA116.76 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.73
LogP ≤ 55.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[[(3R,4R,5S)-4-acetamido-3-pentan-3-yloxy-5-[(4-phenylphenyl)methylamino]cyclohexene-1-carbonyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[(3R,4R,5S)-4-acetamido-3-pentan-3-yloxy-5-[(4-phenylphenyl)methylamino]cyclohexene-1-carbonyl]amino]methyl]benzoic acid (CID 155524273) is 4-[[[(3R,4R,5S)-4-acetamido-3-pentan-3-yloxy-5-[(4-phenylphenyl)methylamino]cyclohexene-1-carbonyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[(3R,4R,5S)-4-acetamido-3-pentan-3-yloxy-5-[(4-phenylphenyl)methylamino]cyclohexene-1-carbonyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[(3R,4R,5S)-4-acetamido-3-pentan-3-yloxy-5-[(4-phenylphenyl)methylamino]cyclohexene-1-carbonyl]amino]methyl]benzoic acid is CCC(CC)O[C@@H]1C=C(C(=O)NCc2ccc(C(=O)O)cc2)C[C@H](NCc2ccc(-c3ccccc3)cc2)[C@H]1NC(C)=O.
What is the InChIKey of 4-[[[(3R,4R,5S)-4-acetamido-3-pentan-3-yloxy-5-[(4-phenylphenyl)methylamino]cyclohexene-1-carbonyl]amino]methyl]benzoic acid?
The InChIKey is PICQSQIBDNMOOA-WIHCDAFUSA-N. The full InChI is InChI=1S/C35H41N3O5/c1-4-30(5-2)43-32-20-29(34(40)37-22-25-13-17-28(18-14-25)35(41)42)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)(H,41,42)/t31-,32+,33+/m0/s1.
What are the key properties of 4-[[[(3R,4R,5S)-4-acetamido-3-pentan-3-yloxy-5-[(4-phenylphenyl)methylamino]cyclohexene-1-carbonyl]amino]methyl]benzoic acid?
4-[[[(3R,4R,5S)-4-acetamido-3-pentan-3-yloxy-5-[(4-phenylphenyl)methylamino]cyclohexene-1-carbonyl]amino]methyl]benzoic acid has a molecular weight of 583.73 g/mol, XLogP of 5.24, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(3R,4R,5S)-4-acetamido-3-pentan-3-yloxy-5-[(4-phenylphenyl)methylamino]cyclohexene-1-carbonyl]amino]methyl]benzoic acid is sourced from PubChem (CID 155524273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).