(3R)-3-benzyl-4-[cyclopropyl-[4-[2-(8-methyl-7-oxo-5,6-dihydro-1,8-naphthyridin-3-yl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid

C32H30N4O4S — CID 67392809

About (3R)-3-benzyl-4-[cyclopropyl-[4-[2-(8-methyl-7-oxo-5,6-dihydro-1,8-naphthyridin-3-yl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid

(3R)-3-benzyl-4-[cyclopropyl-[4-[2-(8-methyl-7-oxo-5,6-dihydro-1,8-naphthyridin-3-yl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid (PubChem CID 67392809) has the molecular formula C32H30N4O4S and a molecular weight of 566.68 g/mol. Its IUPAC name is (3R)-3-benzyl-4-[cyclopropyl-[4-[2-(8-methyl-7-oxo-5,6-dihydro-1,8-naphthyridin-3-yl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3R)-3-benzyl-4-[cyclopropyl-[4-[2-(8-methyl-7-oxo-5,6-dihydro-1,8-naphthyridin-3-yl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid
• PubChem CID: 67392809
• Molecular Formula: C32H30N4O4S
• Molecular Weight: 566.68 g/mol
• Exact Mass: 566.20
• IUPAC Name: (3R)-3-benzyl-4-[cyclopropyl-[4-[2-(8-methyl-7-oxo-5,6-dihydro-1,8-naphthyridin-3-yl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid
• SMILES: CN1C(=O)CCc2cc(-c3ccccc3-c3csc(N(C(=O)[C@@H](CC(=O)O)Cc4ccccc4)C4CC4)n3)cnc21
• InChI: InChI=1S/C32H30N4O4S/c1-35-28(37)14-11-21-16-23(18-33-30(21)35)25-9-5-6-10-26(25)27-19-41-32(34-27)36(24-12-13-24)31(40)22(17-29(38)39)15-20-7-3-2-4-8-20/h2-10,16,18-19,22,24H,11-15,17H2,1H3,(H,38,39)/t22-/m1/s1
• InChIKey: KCRABVQOYSVBQV-JOCHJYFZSA-N
• XLogP: 5.61
• TPSA: 103.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.68
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3R)-3-benzyl-4-[cyclopropyl-[4-[2-(8-methyl-7-oxo-5,6-dihydro-1,8-naphthyridin-3-yl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid?

The IUPAC name of (3R)-3-benzyl-4-[cyclopropyl-[4-[2-(8-methyl-7-oxo-5,6-dihydro-1,8-naphthyridin-3-yl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid (CID 67392809) is (3R)-3-benzyl-4-[cyclopropyl-[4-[2-(8-methyl-7-oxo-5,6-dihydro-1,8-naphthyridin-3-yl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3R)-3-benzyl-4-[cyclopropyl-[4-[2-(8-methyl-7-oxo-5,6-dihydro-1,8-naphthyridin-3-yl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3R)-3-benzyl-4-[cyclopropyl-[4-[2-(8-methyl-7-oxo-5,6-dihydro-1,8-naphthyridin-3-yl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid is CN1C(=O)CCc2cc(-c3ccccc3-c3csc(N(C(=O)[C@@H](CC(=O)O)Cc4ccccc4)C4CC4)n3)cnc21.

What is the InChIKey of (3R)-3-benzyl-4-[cyclopropyl-[4-[2-(8-methyl-7-oxo-5,6-dihydro-1,8-naphthyridin-3-yl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid?

The InChIKey is KCRABVQOYSVBQV-JOCHJYFZSA-N. The full InChI is InChI=1S/C32H30N4O4S/c1-35-28(37)14-11-21-16-23(18-33-30(21)35)25-9-5-6-10-26(25)27-19-41-32(34-27)36(24-12-13-24)31(40)22(17-29(38)39)15-20-7-3-2-4-8-20/h2-10,16,18-19,22,24H,11-15,17H2,1H3,(H,38,39)/t22-/m1/s1.

What are the key properties of (3R)-3-benzyl-4-[cyclopropyl-[4-[2-(8-methyl-7-oxo-5,6-dihydro-1,8-naphthyridin-3-yl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid?

(3R)-3-benzyl-4-[cyclopropyl-[4-[2-(8-methyl-7-oxo-5,6-dihydro-1,8-naphthyridin-3-yl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 566.68 g/mol, XLogP of 5.61, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-benzyl-4-[cyclopropyl-[4-[2-(8-methyl-7-oxo-5,6-dihydro-1,8-naphthyridin-3-yl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 67392809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).