(3R)-3-benzyl-4-[[4-[5-chloro-2-[6-(2-oxopiperidin-1-yl)-3-pyridinyl]phenyl]-5-fluoro-1,3-thiazol-2-yl]-cyclopropylamino]-4-oxobutanoic acid

C33H30ClFN4O4S — CID 53303148

About (3R)-3-benzyl-4-[[4-[5-chloro-2-[6-(2-oxopiperidin-1-yl)-3-pyridinyl]phenyl]-5-fluoro-1,3-thiazol-2-yl]-cyclopropylamino]-4-oxobutanoic acid

(3R)-3-benzyl-4-[[4-[5-chloro-2-[6-(2-oxopiperidin-1-yl)-3-pyridinyl]phenyl]-5-fluoro-1,3-thiazol-2-yl]-cyclopropylamino]-4-oxobutanoic acid (PubChem CID 53303148) has the molecular formula C33H30ClFN4O4S and a molecular weight of 633.15 g/mol. Its IUPAC name is (3R)-3-benzyl-4-[[4-[5-chloro-2-[6-(2-oxopiperidin-1-yl)-3-pyridinyl]phenyl]-5-fluoro-1,3-thiazol-2-yl]-cyclopropylamino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3R)-3-benzyl-4-[[4-[5-chloro-2-[6-(2-oxopiperidin-1-yl)-3-pyridinyl]phenyl]-5-fluoro-1,3-thiazol-2-yl]-cyclopropylamino]-4-oxobutanoic acid
• PubChem CID: 53303148
• Molecular Formula: C33H30ClFN4O4S
• Molecular Weight: 633.15 g/mol
• Exact Mass: 632.17
• IUPAC Name: (3R)-3-benzyl-4-[[4-[5-chloro-2-[6-(2-oxopiperidin-1-yl)-3-pyridinyl]phenyl]-5-fluoro-1,3-thiazol-2-yl]-cyclopropylamino]-4-oxobutanoic acid
• SMILES: O=C(O)C[C@@H](Cc1ccccc1)C(=O)N(c1nc(-c2cc(Cl)ccc2-c2ccc(N3CCCCC3=O)nc2)c(F)s1)C1CC1
• InChI: InChI=1S/C33H30ClFN4O4S/c34-23-10-13-25(21-9-14-27(36-19-21)38-15-5-4-8-28(38)40)26(18-23)30-31(35)44-33(37-30)39(24-11-12-24)32(43)22(17-29(41)42)16-20-6-2-1-3-7-20/h1-3,6-7,9-10,13-14,18-19,22,24H,4-5,8,11-12,15-17H2,(H,41,42)/t22-/m1/s1
• InChIKey: LAGSWRSXBABWTK-JOCHJYFZSA-N
• XLogP: 7.01
• TPSA: 103.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.15
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3R)-3-benzyl-4-[[4-[5-chloro-2-[6-(2-oxopiperidin-1-yl)-3-pyridinyl]phenyl]-5-fluoro-1,3-thiazol-2-yl]-cyclopropylamino]-4-oxobutanoic acid?

The IUPAC name of (3R)-3-benzyl-4-[[4-[5-chloro-2-[6-(2-oxopiperidin-1-yl)-3-pyridinyl]phenyl]-5-fluoro-1,3-thiazol-2-yl]-cyclopropylamino]-4-oxobutanoic acid (CID 53303148) is (3R)-3-benzyl-4-[[4-[5-chloro-2-[6-(2-oxopiperidin-1-yl)-3-pyridinyl]phenyl]-5-fluoro-1,3-thiazol-2-yl]-cyclopropylamino]-4-oxobutanoic acid.

What is the SMILES notation for (3R)-3-benzyl-4-[[4-[5-chloro-2-[6-(2-oxopiperidin-1-yl)-3-pyridinyl]phenyl]-5-fluoro-1,3-thiazol-2-yl]-cyclopropylamino]-4-oxobutanoic acid?

The canonical SMILES for (3R)-3-benzyl-4-[[4-[5-chloro-2-[6-(2-oxopiperidin-1-yl)-3-pyridinyl]phenyl]-5-fluoro-1,3-thiazol-2-yl]-cyclopropylamino]-4-oxobutanoic acid is O=C(O)C[C@@H](Cc1ccccc1)C(=O)N(c1nc(-c2cc(Cl)ccc2-c2ccc(N3CCCCC3=O)nc2)c(F)s1)C1CC1.

What is the InChIKey of (3R)-3-benzyl-4-[[4-[5-chloro-2-[6-(2-oxopiperidin-1-yl)-3-pyridinyl]phenyl]-5-fluoro-1,3-thiazol-2-yl]-cyclopropylamino]-4-oxobutanoic acid?

The InChIKey is LAGSWRSXBABWTK-JOCHJYFZSA-N. The full InChI is InChI=1S/C33H30ClFN4O4S/c34-23-10-13-25(21-9-14-27(36-19-21)38-15-5-4-8-28(38)40)26(18-23)30-31(35)44-33(37-30)39(24-11-12-24)32(43)22(17-29(41)42)16-20-6-2-1-3-7-20/h1-3,6-7,9-10,13-14,18-19,22,24H,4-5,8,11-12,15-17H2,(H,41,42)/t22-/m1/s1.

What are the key properties of (3R)-3-benzyl-4-[[4-[5-chloro-2-[6-(2-oxopiperidin-1-yl)-3-pyridinyl]phenyl]-5-fluoro-1,3-thiazol-2-yl]-cyclopropylamino]-4-oxobutanoic acid?

(3R)-3-benzyl-4-[[4-[5-chloro-2-[6-(2-oxopiperidin-1-yl)-3-pyridinyl]phenyl]-5-fluoro-1,3-thiazol-2-yl]-cyclopropylamino]-4-oxobutanoic acid has a molecular weight of 633.15 g/mol, XLogP of 7.01, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-benzyl-4-[[4-[5-chloro-2-[6-(2-oxopiperidin-1-yl)-3-pyridinyl]phenyl]-5-fluoro-1,3-thiazol-2-yl]-cyclopropylamino]-4-oxobutanoic acid is sourced from PubChem (CID 53303148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).