(2R)-2-[[3-[[4-[2-[(3,5-difluorophenyl)methyl]-4-ethyl-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid

C35H44F3N3O2S — CID 173184549

About (2R)-2-[[3-[[4-[2-[(3,5-difluorophenyl)methyl]-4-ethyl-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid

(2R)-2-[[3-[[4-[2-[(3,5-difluorophenyl)methyl]-4-ethyl-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid (PubChem CID 173184549) has the molecular formula C35H44F3N3O2S and a molecular weight of 627.82 g/mol. Its IUPAC name is (2R)-2-[[3-[[4-[2-[(3,5-difluorophenyl)methyl]-4-ethyl-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[3-[[4-[2-[(3,5-difluorophenyl)methyl]-4-ethyl-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid
• PubChem CID: 173184549
• Molecular Formula: C35H44F3N3O2S
• Molecular Weight: 627.82 g/mol
• Exact Mass: 627.31
• IUPAC Name: (2R)-2-[[3-[[4-[2-[(3,5-difluorophenyl)methyl]-4-ethyl-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid
• SMILES: CCc1nc(Cc2cc(F)cc(F)c2)sc1C1CCN(CC2CC(N(C)[C@@H](C(=O)O)C(C)C)CC2c2cccc(F)c2)CC1
• InChI: InChI=1S/C35H44F3N3O2S/c1-5-31-34(44-32(39-31)15-22-13-27(37)18-28(38)14-22)23-9-11-41(12-10-23)20-25-17-29(40(4)33(21(2)3)35(42)43)19-30(25)24-7-6-8-26(36)16-24/h6-8,13-14,16,18,21,23,25,29-30,33H,5,9-12,15,17,19-20H2,1-4H3,(H,42,43)/t25?,29?,30?,33-/m1/s1
• InChIKey: BDKNKLUSELIOTD-XPHBNHQXSA-N
• XLogP: 7.50
• TPSA: 56.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.82
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[3-[[4-[2-[(3,5-difluorophenyl)methyl]-4-ethyl-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid?

The IUPAC name of (2R)-2-[[3-[[4-[2-[(3,5-difluorophenyl)methyl]-4-ethyl-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid (CID 173184549) is (2R)-2-[[3-[[4-[2-[(3,5-difluorophenyl)methyl]-4-ethyl-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid.

What is the SMILES notation for (2R)-2-[[3-[[4-[2-[(3,5-difluorophenyl)methyl]-4-ethyl-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid?

The canonical SMILES for (2R)-2-[[3-[[4-[2-[(3,5-difluorophenyl)methyl]-4-ethyl-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid is CCc1nc(Cc2cc(F)cc(F)c2)sc1C1CCN(CC2CC(N(C)[C@@H](C(=O)O)C(C)C)CC2c2cccc(F)c2)CC1.

What is the InChIKey of (2R)-2-[[3-[[4-[2-[(3,5-difluorophenyl)methyl]-4-ethyl-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid?

The InChIKey is BDKNKLUSELIOTD-XPHBNHQXSA-N. The full InChI is InChI=1S/C35H44F3N3O2S/c1-5-31-34(44-32(39-31)15-22-13-27(37)18-28(38)14-22)23-9-11-41(12-10-23)20-25-17-29(40(4)33(21(2)3)35(42)43)19-30(25)24-7-6-8-26(36)16-24/h6-8,13-14,16,18,21,23,25,29-30,33H,5,9-12,15,17,19-20H2,1-4H3,(H,42,43)/t25?,29?,30?,33-/m1/s1.

What are the key properties of (2R)-2-[[3-[[4-[2-[(3,5-difluorophenyl)methyl]-4-ethyl-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid?

(2R)-2-[[3-[[4-[2-[(3,5-difluorophenyl)methyl]-4-ethyl-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid has a molecular weight of 627.82 g/mol, XLogP of 7.50, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[3-[[4-[2-[(3,5-difluorophenyl)methyl]-4-ethyl-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid is sourced from PubChem (CID 173184549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).