(2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-2-[2-(piperidine-2-carbonylamino)ethoxy]acetic acid

C25H29ClN4O7 — CID 147299118

About (2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-2-[2-(piperidine-2-carbonylamino)ethoxy]acetic acid

(2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-2-[2-(piperidine-2-carbonylamino)ethoxy]acetic acid (PubChem CID 147299118) has the molecular formula C25H29ClN4O7 and a molecular weight of 532.98 g/mol. Its IUPAC name is (2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-2-[2-(piperidine-2-carbonylamino)ethoxy]acetic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-2-[2-(piperidine-2-carbonylamino)ethoxy]acetic acid
• PubChem CID: 147299118
• Molecular Formula: C25H29ClN4O7
• Molecular Weight: 532.98 g/mol
• Exact Mass: 532.17
• IUPAC Name: (2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-2-[2-(piperidine-2-carbonylamino)ethoxy]acetic acid
• SMILES: O=C(NCc1cccc(O)c1)c1ccc(C(=O)N[C@@H](OCCNC(=O)C2CCCCN2)C(=O)O)c(Cl)c1
• InChI: InChI=1S/C25H29ClN4O7/c26-19-13-16(21(32)29-14-15-4-3-5-17(31)12-15)7-8-18(19)22(33)30-24(25(35)36)37-11-10-28-23(34)20-6-1-2-9-27-20/h3-5,7-8,12-13,20,24,27,31H,1-2,6,9-11,14H2,(H,28,34)(H,29,32)(H,30,33)(H,35,36)/t20?,24-/m0/s1
• InChIKey: CVSBCPJDRRCMHE-JWIMYKKASA-N
• XLogP: 1.39
• TPSA: 166.09 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.98
LogP ≤ 5	1.39
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-2-[2-(piperidine-2-carbonylamino)ethoxy]acetic acid?

The IUPAC name of (2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-2-[2-(piperidine-2-carbonylamino)ethoxy]acetic acid (CID 147299118) is (2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-2-[2-(piperidine-2-carbonylamino)ethoxy]acetic acid.

What is the SMILES notation for (2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-2-[2-(piperidine-2-carbonylamino)ethoxy]acetic acid?

The canonical SMILES for (2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-2-[2-(piperidine-2-carbonylamino)ethoxy]acetic acid is O=C(NCc1cccc(O)c1)c1ccc(C(=O)N[C@@H](OCCNC(=O)C2CCCCN2)C(=O)O)c(Cl)c1.

What is the InChIKey of (2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-2-[2-(piperidine-2-carbonylamino)ethoxy]acetic acid?

The InChIKey is CVSBCPJDRRCMHE-JWIMYKKASA-N. The full InChI is InChI=1S/C25H29ClN4O7/c26-19-13-16(21(32)29-14-15-4-3-5-17(31)12-15)7-8-18(19)22(33)30-24(25(35)36)37-11-10-28-23(34)20-6-1-2-9-27-20/h3-5,7-8,12-13,20,24,27,31H,1-2,6,9-11,14H2,(H,28,34)(H,29,32)(H,30,33)(H,35,36)/t20?,24-/m0/s1.

What are the key properties of (2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-2-[2-(piperidine-2-carbonylamino)ethoxy]acetic acid?

(2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-2-[2-(piperidine-2-carbonylamino)ethoxy]acetic acid has a molecular weight of 532.98 g/mol, XLogP of 1.39, 11 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-2-[2-(piperidine-2-carbonylamino)ethoxy]acetic acid is sourced from PubChem (CID 147299118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).