(2S)-1-[4-[2-[4-[4-[(chloroamino)carbamoyl]-1,6-naphthyridin-2-yl]phenyl]ethynyl]benzoyl]pyrrolidine-2-carboxylic acid

C29H22ClN5O4 — CID 118569693

About (2S)-1-[4-[2-[4-[4-[(chloroamino)carbamoyl]-1,6-naphthyridin-2-yl]phenyl]ethynyl]benzoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[4-[2-[4-[4-[(chloroamino)carbamoyl]-1,6-naphthyridin-2-yl]phenyl]ethynyl]benzoyl]pyrrolidine-2-carboxylic acid (PubChem CID 118569693) has the molecular formula C29H22ClN5O4 and a molecular weight of 539.98 g/mol. Its IUPAC name is (2S)-1-[4-[2-[4-[4-[(chloroamino)carbamoyl]-1,6-naphthyridin-2-yl]phenyl]ethynyl]benzoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-1-[4-[2-[4-[4-[(chloroamino)carbamoyl]-1,6-naphthyridin-2-yl]phenyl]ethynyl]benzoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 118569693
• Molecular Formula: C29H22ClN5O4
• Molecular Weight: 539.98 g/mol
• Exact Mass: 539.14
• IUPAC Name: (2S)-1-[4-[2-[4-[4-[(chloroamino)carbamoyl]-1,6-naphthyridin-2-yl]phenyl]ethynyl]benzoyl]pyrrolidine-2-carboxylic acid
• SMILES: O=C(NNCl)c1cc(-c2ccc(C#Cc3ccc(C(=O)N4CCC[C@H]4C(=O)O)cc3)cc2)nc2ccncc12
• InChI: InChI=1S/C29H22ClN5O4/c30-34-33-27(36)22-16-25(32-24-13-14-31-17-23(22)24)20-9-5-18(6-10-20)3-4-19-7-11-21(12-8-19)28(37)35-15-1-2-26(35)29(38)39/h5-14,16-17,26,34H,1-2,15H2,(H,33,36)(H,38,39)/t26-/m0/s1
• InChIKey: KRPXFARIAZKPBG-SANMLTNESA-N
• XLogP: 3.77
• TPSA: 124.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.98
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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-[4-[(chloroamino)carbamoyl]-1,6-naphthyridin-2-yl]phenyl]ethynyl]benzoyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of (2S)-1-[4-[2-[4-[4-[(chloroamino)carbamoyl]-1,6-naphthyridin-2-yl]phenyl]ethynyl]benzoyl]pyrrolidine-2-carboxylic acid (CID 118569693) is (2S)-1-[4-[2-[4-[4-[(chloroamino)carbamoyl]-1,6-naphthyridin-2-yl]phenyl]ethynyl]benzoyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S)-1-[4-[2-[4-[4-[(chloroamino)carbamoyl]-1,6-naphthyridin-2-yl]phenyl]ethynyl]benzoyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S)-1-[4-[2-[4-[4-[(chloroamino)carbamoyl]-1,6-naphthyridin-2-yl]phenyl]ethynyl]benzoyl]pyrrolidine-2-carboxylic acid is O=C(NNCl)c1cc(-c2ccc(C#Cc3ccc(C(=O)N4CCC[C@H]4C(=O)O)cc3)cc2)nc2ccncc12.

What is the InChIKey of (2S)-1-[4-[2-[4-[4-[(chloroamino)carbamoyl]-1,6-naphthyridin-2-yl]phenyl]ethynyl]benzoyl]pyrrolidine-2-carboxylic acid?

The InChIKey is KRPXFARIAZKPBG-SANMLTNESA-N. The full InChI is InChI=1S/C29H22ClN5O4/c30-34-33-27(36)22-16-25(32-24-13-14-31-17-23(22)24)20-9-5-18(6-10-20)3-4-19-7-11-21(12-8-19)28(37)35-15-1-2-26(35)29(38)39/h5-14,16-17,26,34H,1-2,15H2,(H,33,36)(H,38,39)/t26-/m0/s1.

What are the key properties of (2S)-1-[4-[2-[4-[4-[(chloroamino)carbamoyl]-1,6-naphthyridin-2-yl]phenyl]ethynyl]benzoyl]pyrrolidine-2-carboxylic acid?

(2S)-1-[4-[2-[4-[4-[(chloroamino)carbamoyl]-1,6-naphthyridin-2-yl]phenyl]ethynyl]benzoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 539.98 g/mol, XLogP of 3.77, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[4-[2-[4-[4-[(chloroamino)carbamoyl]-1,6-naphthyridin-2-yl]phenyl]ethynyl]benzoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 118569693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).