(2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-(quinoline-2-carbonylamino)propanoic acid

C28H23ClN4O6 — CID 68819672

IUPAC(2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-(quinoline-2-carbonylamino)propanoic acid
SMILESO=C(NCc1cccc(O)c1)c1ccc(C(=O)N[C@@H](CNC(=O)c2ccc3ccccc3n2)C(=O)O)c(Cl)c1
InChIInChI=1S/C28H23ClN4O6/c29-21-13-18(25(35)30-14-16-4-3-6-19(34)12-16)8-10-20(21)26(36)33-24(28(38)39)15-31-27(37)23-11-9-17-5-1-2-7-22(17)32-23/h1-13,24,34H,14-15H2,(H,30,35)(H,31,37)(H,33,36)(H,38,39)/t24-/m0/s1
InChIKeyYFKPCXNTVNSISV-DEOSSOPVSA-N
MW546.97 g/mol
LogP3.14
Rot. Bonds9

About (2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-(quinoline-2-carbonylamino)propanoic acid

(2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-(quinoline-2-carbonylamino)propanoic acid (PubChem CID 68819672) has the molecular formula C28H23ClN4O6 and a molecular weight of 546.97 g/mol. Its IUPAC name is (2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-(quinoline-2-carbonylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-(quinoline-2-carbonylamino)propanoic acid
PubChem CID68819672
Molecular FormulaC28H23ClN4O6
Molecular Weight546.97 g/mol
Exact Mass546.13
IUPAC Name(2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-(quinoline-2-carbonylamino)propanoic acid
SMILESO=C(NCc1cccc(O)c1)c1ccc(C(=O)N[C@@H](CNC(=O)c2ccc3ccccc3n2)C(=O)O)c(Cl)c1
InChIInChI=1S/C28H23ClN4O6/c29-21-13-18(25(35)30-14-16-4-3-6-19(34)12-16)8-10-20(21)26(36)33-24(28(38)39)15-31-27(37)23-11-9-17-5-1-2-7-22(17)32-23/h1-13,24,34H,14-15H2,(H,30,35)(H,31,37)(H,33,36)(H,38,39)/t24-/m0/s1
InChIKeyYFKPCXNTVNSISV-DEOSSOPVSA-N
XLogP3.14
TPSA157.72 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.97
LogP ≤ 53.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-(quinoline-2-carbonylamino)propanoic acid 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 (2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-(quinoline-2-carbonylamino)propanoic acid?
The IUPAC name of (2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-(quinoline-2-carbonylamino)propanoic acid (CID 68819672) is (2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-(quinoline-2-carbonylamino)propanoic acid.
What is the SMILES notation for (2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-(quinoline-2-carbonylamino)propanoic acid?
The canonical SMILES for (2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-(quinoline-2-carbonylamino)propanoic acid is O=C(NCc1cccc(O)c1)c1ccc(C(=O)N[C@@H](CNC(=O)c2ccc3ccccc3n2)C(=O)O)c(Cl)c1.
What is the InChIKey of (2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-(quinoline-2-carbonylamino)propanoic acid?
The InChIKey is YFKPCXNTVNSISV-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H23ClN4O6/c29-21-13-18(25(35)30-14-16-4-3-6-19(34)12-16)8-10-20(21)26(36)33-24(28(38)39)15-31-27(37)23-11-9-17-5-1-2-7-22(17)32-23/h1-13,24,34H,14-15H2,(H,30,35)(H,31,37)(H,33,36)(H,38,39)/t24-/m0/s1.
What are the key properties of (2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-(quinoline-2-carbonylamino)propanoic acid?
(2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-(quinoline-2-carbonylamino)propanoic acid has a molecular weight of 546.97 g/mol, XLogP of 3.14, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-(quinoline-2-carbonylamino)propanoic acid is sourced from PubChem (CID 68819672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).