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

C34H27ClF3N7O6 — CID 118558324

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

(2S)-1-[4-[2-[4-[7-[(2-aminoacetyl)amino]-4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]-1,6-naphthyridin-2-yl]phenyl]ethynyl]-3-chlorobenzoyl]piperidine-2-carboxylic acid (PubChem CID 118558324) has the molecular formula C34H27ClF3N7O6 and a molecular weight of 722.08 g/mol. Its IUPAC name is (2S)-1-[4-[2-[4-[7-[(2-aminoacetyl)amino]-4-[[(2,2,2-trifluoroacetyl)amino]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-aminoacetyl)amino]-4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]-1,6-naphthyridin-2-yl]phenyl]ethynyl]-3-chlorobenzoyl]piperidine-2-carboxylic acid
• PubChem CID: 118558324
• Molecular Formula: C34H27ClF3N7O6
• Molecular Weight: 722.08 g/mol
• Exact Mass: 721.17
• IUPAC Name: (2S)-1-[4-[2-[4-[7-[(2-aminoacetyl)amino]-4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]-1,6-naphthyridin-2-yl]phenyl]ethynyl]-3-chlorobenzoyl]piperidine-2-carboxylic acid
• SMILES: NCC(=O)Nc1cc2nc(-c3ccc(C#Cc4ccc(C(=O)N5CCCC[C@H]5C(=O)O)cc4Cl)cc3)cc(C(=O)NNC(=O)C(F)(F)F)c2cn1
• InChI: InChI=1S/C34H27ClF3N7O6/c35-24-13-21(31(48)45-12-2-1-3-27(45)32(49)50)11-10-19(24)7-4-18-5-8-20(9-6-18)25-14-22(30(47)43-44-33(51)34(36,37)38)23-17-40-28(15-26(23)41-25)42-29(46)16-39/h5-6,8-11,13-15,17,27H,1-3,12,16,39H2,(H,43,47)(H,44,51)(H,49,50)(H,40,42,46)/t27-/m0/s1
• InChIKey: FWSKUNFZPJRBGE-MHZLTWQESA-N
• XLogP: 3.65
• TPSA: 196.71 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	722.08
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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-aminoacetyl)amino]-4-[[(2,2,2-trifluoroacetyl)amino]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-aminoacetyl)amino]-4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]-1,6-naphthyridin-2-yl]phenyl]ethynyl]-3-chlorobenzoyl]piperidine-2-carboxylic acid (CID 118558324) is (2S)-1-[4-[2-[4-[7-[(2-aminoacetyl)amino]-4-[[(2,2,2-trifluoroacetyl)amino]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-aminoacetyl)amino]-4-[[(2,2,2-trifluoroacetyl)amino]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-aminoacetyl)amino]-4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]-1,6-naphthyridin-2-yl]phenyl]ethynyl]-3-chlorobenzoyl]piperidine-2-carboxylic acid is NCC(=O)Nc1cc2nc(-c3ccc(C#Cc4ccc(C(=O)N5CCCC[C@H]5C(=O)O)cc4Cl)cc3)cc(C(=O)NNC(=O)C(F)(F)F)c2cn1.

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

The InChIKey is FWSKUNFZPJRBGE-MHZLTWQESA-N. The full InChI is InChI=1S/C34H27ClF3N7O6/c35-24-13-21(31(48)45-12-2-1-3-27(45)32(49)50)11-10-19(24)7-4-18-5-8-20(9-6-18)25-14-22(30(47)43-44-33(51)34(36,37)38)23-17-40-28(15-26(23)41-25)42-29(46)16-39/h5-6,8-11,13-15,17,27H,1-3,12,16,39H2,(H,43,47)(H,44,51)(H,49,50)(H,40,42,46)/t27-/m0/s1.

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

(2S)-1-[4-[2-[4-[7-[(2-aminoacetyl)amino]-4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]-1,6-naphthyridin-2-yl]phenyl]ethynyl]-3-chlorobenzoyl]piperidine-2-carboxylic acid has a molecular weight of 722.08 g/mol, XLogP of 3.65, 6 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-aminoacetyl)amino]-4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]-1,6-naphthyridin-2-yl]phenyl]ethynyl]-3-chlorobenzoyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 118558324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).