(2S)-1-[4-[2-[4-[7-[(2-carboxyacetyl)amino]-4-[(chloroamino)carbamoyl]-1,6-naphthyridin-2-yl]phenyl]ethynyl]-3-chlorobenzoyl]piperidine-2-carboxylic acid

C33H26Cl2N6O7 — CID 118569687

About (2S)-1-[4-[2-[4-[7-[(2-carboxyacetyl)amino]-4-[(chloroamino)carbamoyl]-1,6-naphthyridin-2-yl]phenyl]ethynyl]-3-chlorobenzoyl]piperidine-2-carboxylic acid

(2S)-1-[4-[2-[4-[7-[(2-carboxyacetyl)amino]-4-[(chloroamino)carbamoyl]-1,6-naphthyridin-2-yl]phenyl]ethynyl]-3-chlorobenzoyl]piperidine-2-carboxylic acid (PubChem CID 118569687) has the molecular formula C33H26Cl2N6O7 and a molecular weight of 689.51 g/mol. Its IUPAC name is (2S)-1-[4-[2-[4-[7-[(2-carboxyacetyl)amino]-4-[(chloroamino)carbamoyl]-1,6-naphthyridin-2-yl]phenyl]ethynyl]-3-chlorobenzoyl]piperidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-1-[4-[2-[4-[7-[(2-carboxyacetyl)amino]-4-[(chloroamino)carbamoyl]-1,6-naphthyridin-2-yl]phenyl]ethynyl]-3-chlorobenzoyl]piperidine-2-carboxylic acid
• PubChem CID: 118569687
• Molecular Formula: C33H26Cl2N6O7
• Molecular Weight: 689.51 g/mol
• Exact Mass: 688.12
• IUPAC Name: (2S)-1-[4-[2-[4-[7-[(2-carboxyacetyl)amino]-4-[(chloroamino)carbamoyl]-1,6-naphthyridin-2-yl]phenyl]ethynyl]-3-chlorobenzoyl]piperidine-2-carboxylic acid
• SMILES: O=C(O)CC(=O)Nc1cc2nc(-c3ccc(C#Cc4ccc(C(=O)N5CCCC[C@H]5C(=O)O)cc4Cl)cc3)cc(C(=O)NNCl)c2cn1
• InChI: InChI=1S/C33H26Cl2N6O7/c34-24-13-21(32(46)41-12-2-1-3-27(41)33(47)48)11-10-19(24)7-4-18-5-8-20(9-6-18)25-14-22(31(45)39-40-35)23-17-36-28(15-26(23)37-25)38-29(42)16-30(43)44/h5-6,8-11,13-15,17,27,40H,1-3,12,16H2,(H,39,45)(H,43,44)(H,47,48)(H,36,38,42)/t27-/m0/s1
• InChIKey: YPPYTCAQDNHFGH-MHZLTWQESA-N
• XLogP: 4.23
• TPSA: 190.92 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	689.51
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[2-[4-[7-[(2-carboxyacetyl)amino]-4-[(chloroamino)carbamoyl]-1,6-naphthyridin-2-yl]phenyl]ethynyl]-3-chlorobenzoyl]piperidine-2-carboxylic acid?

The IUPAC name of (2S)-1-[4-[2-[4-[7-[(2-carboxyacetyl)amino]-4-[(chloroamino)carbamoyl]-1,6-naphthyridin-2-yl]phenyl]ethynyl]-3-chlorobenzoyl]piperidine-2-carboxylic acid (CID 118569687) is (2S)-1-[4-[2-[4-[7-[(2-carboxyacetyl)amino]-4-[(chloroamino)carbamoyl]-1,6-naphthyridin-2-yl]phenyl]ethynyl]-3-chlorobenzoyl]piperidine-2-carboxylic acid.

What is the SMILES notation for (2S)-1-[4-[2-[4-[7-[(2-carboxyacetyl)amino]-4-[(chloroamino)carbamoyl]-1,6-naphthyridin-2-yl]phenyl]ethynyl]-3-chlorobenzoyl]piperidine-2-carboxylic acid?

The canonical SMILES for (2S)-1-[4-[2-[4-[7-[(2-carboxyacetyl)amino]-4-[(chloroamino)carbamoyl]-1,6-naphthyridin-2-yl]phenyl]ethynyl]-3-chlorobenzoyl]piperidine-2-carboxylic acid is O=C(O)CC(=O)Nc1cc2nc(-c3ccc(C#Cc4ccc(C(=O)N5CCCC[C@H]5C(=O)O)cc4Cl)cc3)cc(C(=O)NNCl)c2cn1.

What is the InChIKey of (2S)-1-[4-[2-[4-[7-[(2-carboxyacetyl)amino]-4-[(chloroamino)carbamoyl]-1,6-naphthyridin-2-yl]phenyl]ethynyl]-3-chlorobenzoyl]piperidine-2-carboxylic acid?

The InChIKey is YPPYTCAQDNHFGH-MHZLTWQESA-N. The full InChI is InChI=1S/C33H26Cl2N6O7/c34-24-13-21(32(46)41-12-2-1-3-27(41)33(47)48)11-10-19(24)7-4-18-5-8-20(9-6-18)25-14-22(31(45)39-40-35)23-17-36-28(15-26(23)37-25)38-29(42)16-30(43)44/h5-6,8-11,13-15,17,27,40H,1-3,12,16H2,(H,39,45)(H,43,44)(H,47,48)(H,36,38,42)/t27-/m0/s1.

What are the key properties of (2S)-1-[4-[2-[4-[7-[(2-carboxyacetyl)amino]-4-[(chloroamino)carbamoyl]-1,6-naphthyridin-2-yl]phenyl]ethynyl]-3-chlorobenzoyl]piperidine-2-carboxylic acid?

(2S)-1-[4-[2-[4-[7-[(2-carboxyacetyl)amino]-4-[(chloroamino)carbamoyl]-1,6-naphthyridin-2-yl]phenyl]ethynyl]-3-chlorobenzoyl]piperidine-2-carboxylic acid has a molecular weight of 689.51 g/mol, XLogP of 4.23, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[4-[2-[4-[7-[(2-carboxyacetyl)amino]-4-[(chloroamino)carbamoyl]-1,6-naphthyridin-2-yl]phenyl]ethynyl]-3-chlorobenzoyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 118569687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).