(2R)-3-[[4-[[N-[(3-chlorophenyl)carbamoyl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid

C30H30ClN3O5 — CID 10280734

IUPAC(2R)-3-[[4-[[N-[(3-chlorophenyl)carbamoyl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
SMILESO=C(NC[C@@H](O)C(=O)O)c1ccc(CN(C(=O)Nc2cccc(Cl)c2)c2ccc(C3=CCCCC3)cc2)cc1
InChIInChI=1S/C30H30ClN3O5/c31-24-7-4-8-25(17-24)33-30(39)34(26-15-13-22(14-16-26)21-5-2-1-3-6-21)19-20-9-11-23(12-10-20)28(36)32-18-27(35)29(37)38/h4-5,7-17,27,35H,1-3,6,18-19H2,(H,32,36)(H,33,39)(H,37,38)/t27-/m1/s1
InChIKeyYAJKYUVXRYCKPC-HHHXNRCGSA-N
MW548.04 g/mol
LogP5.71
Rot. Bonds9

About (2R)-3-[[4-[[N-[(3-chlorophenyl)carbamoyl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid

(2R)-3-[[4-[[N-[(3-chlorophenyl)carbamoyl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid (PubChem CID 10280734) has the molecular formula C30H30ClN3O5 and a molecular weight of 548.04 g/mol. Its IUPAC name is (2R)-3-[[4-[[N-[(3-chlorophenyl)carbamoyl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid.

Molecular Properties

Compound Name(2R)-3-[[4-[[N-[(3-chlorophenyl)carbamoyl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
PubChem CID10280734
Molecular FormulaC30H30ClN3O5
Molecular Weight548.04 g/mol
Exact Mass547.19
IUPAC Name(2R)-3-[[4-[[N-[(3-chlorophenyl)carbamoyl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
SMILESO=C(NC[C@@H](O)C(=O)O)c1ccc(CN(C(=O)Nc2cccc(Cl)c2)c2ccc(C3=CCCCC3)cc2)cc1
InChIInChI=1S/C30H30ClN3O5/c31-24-7-4-8-25(17-24)33-30(39)34(26-15-13-22(14-16-26)21-5-2-1-3-6-21)19-20-9-11-23(12-10-20)28(36)32-18-27(35)29(37)38/h4-5,7-17,27,35H,1-3,6,18-19H2,(H,32,36)(H,33,39)(H,37,38)/t27-/m1/s1
InChIKeyYAJKYUVXRYCKPC-HHHXNRCGSA-N
XLogP5.71
TPSA118.97 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.04
LogP ≤ 55.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-[[4-[[N-[(3-chlorophenyl)carbamoyl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid?
The IUPAC name of (2R)-3-[[4-[[N-[(3-chlorophenyl)carbamoyl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid (CID 10280734) is (2R)-3-[[4-[[N-[(3-chlorophenyl)carbamoyl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid.
What is the SMILES notation for (2R)-3-[[4-[[N-[(3-chlorophenyl)carbamoyl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid?
The canonical SMILES for (2R)-3-[[4-[[N-[(3-chlorophenyl)carbamoyl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid is O=C(NC[C@@H](O)C(=O)O)c1ccc(CN(C(=O)Nc2cccc(Cl)c2)c2ccc(C3=CCCCC3)cc2)cc1.
What is the InChIKey of (2R)-3-[[4-[[N-[(3-chlorophenyl)carbamoyl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid?
The InChIKey is YAJKYUVXRYCKPC-HHHXNRCGSA-N. The full InChI is InChI=1S/C30H30ClN3O5/c31-24-7-4-8-25(17-24)33-30(39)34(26-15-13-22(14-16-26)21-5-2-1-3-6-21)19-20-9-11-23(12-10-20)28(36)32-18-27(35)29(37)38/h4-5,7-17,27,35H,1-3,6,18-19H2,(H,32,36)(H,33,39)(H,37,38)/t27-/m1/s1.
What are the key properties of (2R)-3-[[4-[[N-[(3-chlorophenyl)carbamoyl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid?
(2R)-3-[[4-[[N-[(3-chlorophenyl)carbamoyl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid has a molecular weight of 548.04 g/mol, XLogP of 5.71, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[[4-[[N-[(3-chlorophenyl)carbamoyl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid is sourced from PubChem (CID 10280734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).