(3R)-3-(cyclopentylmethyl)-4-[cyclopropyl-[4-[2-[6-(3-fluorooxetan-3-yl)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid

C30H32FN3O4S — CID 67210163

About (3R)-3-(cyclopentylmethyl)-4-[cyclopropyl-[4-[2-[6-(3-fluorooxetan-3-yl)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid

(3R)-3-(cyclopentylmethyl)-4-[cyclopropyl-[4-[2-[6-(3-fluorooxetan-3-yl)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid (PubChem CID 67210163) has the molecular formula C30H32FN3O4S and a molecular weight of 549.67 g/mol. Its IUPAC name is (3R)-3-(cyclopentylmethyl)-4-[cyclopropyl-[4-[2-[6-(3-fluorooxetan-3-yl)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3R)-3-(cyclopentylmethyl)-4-[cyclopropyl-[4-[2-[6-(3-fluorooxetan-3-yl)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid
• PubChem CID: 67210163
• Molecular Formula: C30H32FN3O4S
• Molecular Weight: 549.67 g/mol
• Exact Mass: 549.21
• IUPAC Name: (3R)-3-(cyclopentylmethyl)-4-[cyclopropyl-[4-[2-[6-(3-fluorooxetan-3-yl)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid
• SMILES: O=C(O)C[C@@H](CC1CCCC1)C(=O)N(c1nc(-c2ccccc2-c2ccc(C3(F)COC3)nc2)cs1)C1CC1
• InChI: InChI=1S/C30H32FN3O4S/c31-30(17-38-18-30)26-12-9-20(15-32-26)23-7-3-4-8-24(23)25-16-39-29(33-25)34(22-10-11-22)28(37)21(14-27(35)36)13-19-5-1-2-6-19/h3-4,7-9,12,15-16,19,21-22H,1-2,5-6,10-11,13-14,17-18H2,(H,35,36)/t21-/m1/s1
• InChIKey: QBMHDOTXRBNRDT-OAQYLSRUSA-N
• XLogP: 6.23
• TPSA: 92.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.67
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(cyclopentylmethyl)-4-[cyclopropyl-[4-[2-[6-(3-fluorooxetan-3-yl)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid?

The IUPAC name of (3R)-3-(cyclopentylmethyl)-4-[cyclopropyl-[4-[2-[6-(3-fluorooxetan-3-yl)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid (CID 67210163) is (3R)-3-(cyclopentylmethyl)-4-[cyclopropyl-[4-[2-[6-(3-fluorooxetan-3-yl)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3R)-3-(cyclopentylmethyl)-4-[cyclopropyl-[4-[2-[6-(3-fluorooxetan-3-yl)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3R)-3-(cyclopentylmethyl)-4-[cyclopropyl-[4-[2-[6-(3-fluorooxetan-3-yl)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid is O=C(O)C[C@@H](CC1CCCC1)C(=O)N(c1nc(-c2ccccc2-c2ccc(C3(F)COC3)nc2)cs1)C1CC1.

What is the InChIKey of (3R)-3-(cyclopentylmethyl)-4-[cyclopropyl-[4-[2-[6-(3-fluorooxetan-3-yl)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid?

The InChIKey is QBMHDOTXRBNRDT-OAQYLSRUSA-N. The full InChI is InChI=1S/C30H32FN3O4S/c31-30(17-38-18-30)26-12-9-20(15-32-26)23-7-3-4-8-24(23)25-16-39-29(33-25)34(22-10-11-22)28(37)21(14-27(35)36)13-19-5-1-2-6-19/h3-4,7-9,12,15-16,19,21-22H,1-2,5-6,10-11,13-14,17-18H2,(H,35,36)/t21-/m1/s1.

What are the key properties of (3R)-3-(cyclopentylmethyl)-4-[cyclopropyl-[4-[2-[6-(3-fluorooxetan-3-yl)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid?

(3R)-3-(cyclopentylmethyl)-4-[cyclopropyl-[4-[2-[6-(3-fluorooxetan-3-yl)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 549.67 g/mol, XLogP of 6.23, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-(cyclopentylmethyl)-4-[cyclopropyl-[4-[2-[6-(3-fluorooxetan-3-yl)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 67210163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).