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

C29H31FN4O4S — CID 67210542

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

(3R)-3-(cyclopentylmethyl)-4-[[4-[5-fluoro-2-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid (PubChem CID 67210542) has the molecular formula C29H31FN4O4S and a molecular weight of 550.66 g/mol. Its IUPAC name is (3R)-3-(cyclopentylmethyl)-4-[[4-[5-fluoro-2-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3R)-3-(cyclopentylmethyl)-4-[[4-[5-fluoro-2-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid
• PubChem CID: 67210542
• Molecular Formula: C29H31FN4O4S
• Molecular Weight: 550.66 g/mol
• Exact Mass: 550.21
• IUPAC Name: (3R)-3-(cyclopentylmethyl)-4-[[4-[5-fluoro-2-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid
• SMILES: CN(C(=O)[C@@H](CC(=O)O)CC1CCCC1)c1nc(-c2cc(F)ccc2-c2ccc(N3CCCC3=O)nc2)cs1
• InChI: InChI=1S/C29H31FN4O4S/c1-33(28(38)20(14-27(36)37)13-18-5-2-3-6-18)29-32-24(17-39-29)23-15-21(30)9-10-22(23)19-8-11-25(31-16-19)34-12-4-7-26(34)35/h8-11,15-18,20H,2-7,12-14H2,1H3,(H,36,37)/t20-/m1/s1
• InChIKey: JBEWWWAAKWBLIB-HXUWFJFHSA-N
• XLogP: 5.77
• TPSA: 103.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.66
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (3R)-3-(cyclopentylmethyl)-4-[[4-[5-fluoro-2-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid (CID 67210542) is (3R)-3-(cyclopentylmethyl)-4-[[4-[5-fluoro-2-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid.

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

The canonical SMILES for (3R)-3-(cyclopentylmethyl)-4-[[4-[5-fluoro-2-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid is CN(C(=O)[C@@H](CC(=O)O)CC1CCCC1)c1nc(-c2cc(F)ccc2-c2ccc(N3CCCC3=O)nc2)cs1.

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

The InChIKey is JBEWWWAAKWBLIB-HXUWFJFHSA-N. The full InChI is InChI=1S/C29H31FN4O4S/c1-33(28(38)20(14-27(36)37)13-18-5-2-3-6-18)29-32-24(17-39-29)23-15-21(30)9-10-22(23)19-8-11-25(31-16-19)34-12-4-7-26(34)35/h8-11,15-18,20H,2-7,12-14H2,1H3,(H,36,37)/t20-/m1/s1.

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

(3R)-3-(cyclopentylmethyl)-4-[[4-[5-fluoro-2-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid has a molecular weight of 550.66 g/mol, XLogP of 5.77, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-(cyclopentylmethyl)-4-[[4-[5-fluoro-2-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid is sourced from PubChem (CID 67210542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).