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

C30H32ClFN4O4S — CID 53303547

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

(3R)-4-[[4-[5-chloro-2-[6-(2-oxopiperidin-1-yl)-3-pyridinyl]phenyl]-5-fluoro-1,3-thiazol-2-yl]-methylamino]-3-(cyclopentylmethyl)-4-oxobutanoic acid (PubChem CID 53303547) has the molecular formula C30H32ClFN4O4S and a molecular weight of 599.13 g/mol. Its IUPAC name is (3R)-4-[[4-[5-chloro-2-[6-(2-oxopiperidin-1-yl)-3-pyridinyl]phenyl]-5-fluoro-1,3-thiazol-2-yl]-methylamino]-3-(cyclopentylmethyl)-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3R)-4-[[4-[5-chloro-2-[6-(2-oxopiperidin-1-yl)-3-pyridinyl]phenyl]-5-fluoro-1,3-thiazol-2-yl]-methylamino]-3-(cyclopentylmethyl)-4-oxobutanoic acid
• PubChem CID: 53303547
• Molecular Formula: C30H32ClFN4O4S
• Molecular Weight: 599.13 g/mol
• Exact Mass: 598.18
• IUPAC Name: (3R)-4-[[4-[5-chloro-2-[6-(2-oxopiperidin-1-yl)-3-pyridinyl]phenyl]-5-fluoro-1,3-thiazol-2-yl]-methylamino]-3-(cyclopentylmethyl)-4-oxobutanoic acid
• SMILES: CN(C(=O)[C@@H](CC(=O)O)CC1CCCC1)c1nc(-c2cc(Cl)ccc2-c2ccc(N3CCCCC3=O)nc2)c(F)s1
• InChI: InChI=1S/C30H32ClFN4O4S/c1-35(29(40)20(15-26(38)39)14-18-6-2-3-7-18)30-34-27(28(32)41-30)23-16-21(31)10-11-22(23)19-9-12-24(33-17-19)36-13-5-4-8-25(36)37/h9-12,16-18,20H,2-8,13-15H2,1H3,(H,38,39)/t20-/m1/s1
• InChIKey: RWPBUDOSMGBDSD-HXUWFJFHSA-N
• XLogP: 6.82
• 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	599.13
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (3R)-4-[[4-[5-chloro-2-[6-(2-oxopiperidin-1-yl)-3-pyridinyl]phenyl]-5-fluoro-1,3-thiazol-2-yl]-methylamino]-3-(cyclopentylmethyl)-4-oxobutanoic acid (CID 53303547) is (3R)-4-[[4-[5-chloro-2-[6-(2-oxopiperidin-1-yl)-3-pyridinyl]phenyl]-5-fluoro-1,3-thiazol-2-yl]-methylamino]-3-(cyclopentylmethyl)-4-oxobutanoic acid.

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

The canonical SMILES for (3R)-4-[[4-[5-chloro-2-[6-(2-oxopiperidin-1-yl)-3-pyridinyl]phenyl]-5-fluoro-1,3-thiazol-2-yl]-methylamino]-3-(cyclopentylmethyl)-4-oxobutanoic acid is CN(C(=O)[C@@H](CC(=O)O)CC1CCCC1)c1nc(-c2cc(Cl)ccc2-c2ccc(N3CCCCC3=O)nc2)c(F)s1.

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

The InChIKey is RWPBUDOSMGBDSD-HXUWFJFHSA-N. The full InChI is InChI=1S/C30H32ClFN4O4S/c1-35(29(40)20(15-26(38)39)14-18-6-2-3-7-18)30-34-27(28(32)41-30)23-16-21(31)10-11-22(23)19-9-12-24(33-17-19)36-13-5-4-8-25(36)37/h9-12,16-18,20H,2-8,13-15H2,1H3,(H,38,39)/t20-/m1/s1.

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

(3R)-4-[[4-[5-chloro-2-[6-(2-oxopiperidin-1-yl)-3-pyridinyl]phenyl]-5-fluoro-1,3-thiazol-2-yl]-methylamino]-3-(cyclopentylmethyl)-4-oxobutanoic acid has a molecular weight of 599.13 g/mol, XLogP of 6.82, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-4-[[4-[5-chloro-2-[6-(2-oxopiperidin-1-yl)-3-pyridinyl]phenyl]-5-fluoro-1,3-thiazol-2-yl]-methylamino]-3-(cyclopentylmethyl)-4-oxobutanoic acid is sourced from PubChem (CID 53303547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).