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

C38H35ClN6O9 — CID 118566422

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

(2S)-1-[4-[2-[4-[7-[(2-carboxyacetyl)amino]-4-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]-1,6-naphthyridin-2-yl]phenyl]ethynyl]-3-chlorobenzoyl]piperidine-2-carboxylic acid (PubChem CID 118566422) has the molecular formula C38H35ClN6O9 and a molecular weight of 755.18 g/mol. Its IUPAC name is (2S)-1-[4-[2-[4-[7-[(2-carboxyacetyl)amino]-4-[[(2-methylpropan-2-yl)oxycarbonylamino]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-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]-1,6-naphthyridin-2-yl]phenyl]ethynyl]-3-chlorobenzoyl]piperidine-2-carboxylic acid
• PubChem CID: 118566422
• Molecular Formula: C38H35ClN6O9
• Molecular Weight: 755.18 g/mol
• Exact Mass: 754.22
• IUPAC Name: (2S)-1-[4-[2-[4-[7-[(2-carboxyacetyl)amino]-4-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]-1,6-naphthyridin-2-yl]phenyl]ethynyl]-3-chlorobenzoyl]piperidine-2-carboxylic acid
• SMILES: CC(C)(C)OC(=O)NNC(=O)c1cc(-c2ccc(C#Cc3ccc(C(=O)N4CCCC[C@H]4C(=O)O)cc3Cl)cc2)nc2cc(NC(=O)CC(=O)O)ncc12
• InChI: InChI=1S/C38H35ClN6O9/c1-38(2,3)54-37(53)44-43-34(49)25-17-28(41-29-18-31(40-20-26(25)29)42-32(46)19-33(47)48)23-11-8-21(9-12-23)7-10-22-13-14-24(16-27(22)39)35(50)45-15-5-4-6-30(45)36(51)52/h8-9,11-14,16-18,20,30H,4-6,15,19H2,1-3H3,(H,43,49)(H,44,53)(H,47,48)(H,51,52)(H,40,42,46)/t30-/m0/s1
• InChIKey: VMMIRSLPHCKDQU-PMERELPUSA-N
• XLogP: 5.01
• TPSA: 217.22 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	755.18
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', '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-[[(2-methylpropan-2-yl)oxycarbonylamino]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-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]-1,6-naphthyridin-2-yl]phenyl]ethynyl]-3-chlorobenzoyl]piperidine-2-carboxylic acid (CID 118566422) is (2S)-1-[4-[2-[4-[7-[(2-carboxyacetyl)amino]-4-[[(2-methylpropan-2-yl)oxycarbonylamino]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-[[(2-methylpropan-2-yl)oxycarbonylamino]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-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]-1,6-naphthyridin-2-yl]phenyl]ethynyl]-3-chlorobenzoyl]piperidine-2-carboxylic acid is CC(C)(C)OC(=O)NNC(=O)c1cc(-c2ccc(C#Cc3ccc(C(=O)N4CCCC[C@H]4C(=O)O)cc3Cl)cc2)nc2cc(NC(=O)CC(=O)O)ncc12.

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

The InChIKey is VMMIRSLPHCKDQU-PMERELPUSA-N. The full InChI is InChI=1S/C38H35ClN6O9/c1-38(2,3)54-37(53)44-43-34(49)25-17-28(41-29-18-31(40-20-26(25)29)42-32(46)19-33(47)48)23-11-8-21(9-12-23)7-10-22-13-14-24(16-27(22)39)35(50)45-15-5-4-6-30(45)36(51)52/h8-9,11-14,16-18,20,30H,4-6,15,19H2,1-3H3,(H,43,49)(H,44,53)(H,47,48)(H,51,52)(H,40,42,46)/t30-/m0/s1.

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

(2S)-1-[4-[2-[4-[7-[(2-carboxyacetyl)amino]-4-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]-1,6-naphthyridin-2-yl]phenyl]ethynyl]-3-chlorobenzoyl]piperidine-2-carboxylic acid has a molecular weight of 755.18 g/mol, XLogP of 5.01, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[4-[2-[4-[7-[(2-carboxyacetyl)amino]-4-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]-1,6-naphthyridin-2-yl]phenyl]ethynyl]-3-chlorobenzoyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 118566422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).