(3R)-3-(cyclopentylmethyl)-4-[[5-fluoro-4-[5-(fluoromethoxy)-2-(1-methyl-2-oxo-3H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid

C29H30F2N4O5S — CID 67210344

About (3R)-3-(cyclopentylmethyl)-4-[[5-fluoro-4-[5-(fluoromethoxy)-2-(1-methyl-2-oxo-3H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid

(3R)-3-(cyclopentylmethyl)-4-[[5-fluoro-4-[5-(fluoromethoxy)-2-(1-methyl-2-oxo-3H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid (PubChem CID 67210344) has the molecular formula C29H30F2N4O5S and a molecular weight of 584.65 g/mol. Its IUPAC name is (3R)-3-(cyclopentylmethyl)-4-[[5-fluoro-4-[5-(fluoromethoxy)-2-(1-methyl-2-oxo-3H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3R)-3-(cyclopentylmethyl)-4-[[5-fluoro-4-[5-(fluoromethoxy)-2-(1-methyl-2-oxo-3H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid
• PubChem CID: 67210344
• Molecular Formula: C29H30F2N4O5S
• Molecular Weight: 584.65 g/mol
• Exact Mass: 584.19
• IUPAC Name: (3R)-3-(cyclopentylmethyl)-4-[[5-fluoro-4-[5-(fluoromethoxy)-2-(1-methyl-2-oxo-3H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid
• SMILES: CN(C(=O)[C@@H](CC(=O)O)CC1CCCC1)c1nc(-c2cc(OCF)ccc2-c2cnc3c(c2)CC(=O)N3C)c(F)s1
• InChI: InChI=1S/C29H30F2N4O5S/c1-34-23(36)11-17-10-19(14-32-27(17)34)21-8-7-20(40-15-30)13-22(21)25-26(31)41-29(33-25)35(2)28(39)18(12-24(37)38)9-16-5-3-4-6-16/h7-8,10,13-14,16,18H,3-6,9,11-12,15H2,1-2H3,(H,37,38)/t18-/m1/s1
• InChIKey: AEMGZVXCURLJRG-GOSISDBHSA-N
• XLogP: 5.47
• TPSA: 112.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.65
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(cyclopentylmethyl)-4-[[5-fluoro-4-[5-(fluoromethoxy)-2-(1-methyl-2-oxo-3H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid?

The IUPAC name of (3R)-3-(cyclopentylmethyl)-4-[[5-fluoro-4-[5-(fluoromethoxy)-2-(1-methyl-2-oxo-3H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid (CID 67210344) is (3R)-3-(cyclopentylmethyl)-4-[[5-fluoro-4-[5-(fluoromethoxy)-2-(1-methyl-2-oxo-3H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid.

What is the SMILES notation for (3R)-3-(cyclopentylmethyl)-4-[[5-fluoro-4-[5-(fluoromethoxy)-2-(1-methyl-2-oxo-3H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid?

The canonical SMILES for (3R)-3-(cyclopentylmethyl)-4-[[5-fluoro-4-[5-(fluoromethoxy)-2-(1-methyl-2-oxo-3H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid is CN(C(=O)[C@@H](CC(=O)O)CC1CCCC1)c1nc(-c2cc(OCF)ccc2-c2cnc3c(c2)CC(=O)N3C)c(F)s1.

What is the InChIKey of (3R)-3-(cyclopentylmethyl)-4-[[5-fluoro-4-[5-(fluoromethoxy)-2-(1-methyl-2-oxo-3H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid?

The InChIKey is AEMGZVXCURLJRG-GOSISDBHSA-N. The full InChI is InChI=1S/C29H30F2N4O5S/c1-34-23(36)11-17-10-19(14-32-27(17)34)21-8-7-20(40-15-30)13-22(21)25-26(31)41-29(33-25)35(2)28(39)18(12-24(37)38)9-16-5-3-4-6-16/h7-8,10,13-14,16,18H,3-6,9,11-12,15H2,1-2H3,(H,37,38)/t18-/m1/s1.

What are the key properties of (3R)-3-(cyclopentylmethyl)-4-[[5-fluoro-4-[5-(fluoromethoxy)-2-(1-methyl-2-oxo-3H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid?

(3R)-3-(cyclopentylmethyl)-4-[[5-fluoro-4-[5-(fluoromethoxy)-2-(1-methyl-2-oxo-3H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid has a molecular weight of 584.65 g/mol, XLogP of 5.47, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-(cyclopentylmethyl)-4-[[5-fluoro-4-[5-(fluoromethoxy)-2-(1-methyl-2-oxo-3H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid is sourced from PubChem (CID 67210344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).