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

C31H33FN4O4S — CID 54759662

IUPAC(3R)-3-(cyclopentylmethyl)-4-[cyclopropyl-[4-[2-[6-(3-fluoro-2-oxopyrrolidin-1-yl)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid
SMILESO=C(O)C[C@@H](CC1CCCC1)C(=O)N(c1nc(-c2ccccc2-c2ccc(N3CCC(F)C3=O)nc2)cs1)C1CC1
InChIInChI=1S/C31H33FN4O4S/c32-25-13-14-35(30(25)40)27-12-9-20(17-33-27)23-7-3-4-8-24(23)26-18-41-31(34-26)36(22-10-11-22)29(39)21(16-28(37)38)15-19-5-1-2-6-19/h3-4,7-9,12,17-19,21-22,25H,1-2,5-6,10-11,13-16H2,(H,37,38)/t21-,25?/m1/s1
InChIKeyZWSJEINXYCZPGM-JGKWMGOWSA-N
MW576.69 g/mol
LogP6.11
Rot. Bonds10

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

(3R)-3-(cyclopentylmethyl)-4-[cyclopropyl-[4-[2-[6-(3-fluoro-2-oxopyrrolidin-1-yl)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid (PubChem CID 54759662) has the molecular formula C31H33FN4O4S and a molecular weight of 576.69 g/mol. Its IUPAC name is (3R)-3-(cyclopentylmethyl)-4-[cyclopropyl-[4-[2-[6-(3-fluoro-2-oxopyrrolidin-1-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-fluoro-2-oxopyrrolidin-1-yl)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid
PubChem CID54759662
Molecular FormulaC31H33FN4O4S
Molecular Weight576.69 g/mol
Exact Mass576.22
IUPAC Name(3R)-3-(cyclopentylmethyl)-4-[cyclopropyl-[4-[2-[6-(3-fluoro-2-oxopyrrolidin-1-yl)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid
SMILESO=C(O)C[C@@H](CC1CCCC1)C(=O)N(c1nc(-c2ccccc2-c2ccc(N3CCC(F)C3=O)nc2)cs1)C1CC1
InChIInChI=1S/C31H33FN4O4S/c32-25-13-14-35(30(25)40)27-12-9-20(17-33-27)23-7-3-4-8-24(23)26-18-41-31(34-26)36(22-10-11-22)29(39)21(16-28(37)38)15-19-5-1-2-6-19/h3-4,7-9,12,17-19,21-22,25H,1-2,5-6,10-11,13-16H2,(H,37,38)/t21-,25?/m1/s1
InChIKeyZWSJEINXYCZPGM-JGKWMGOWSA-N
XLogP6.11
TPSA103.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.69
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3R)-3-(cyclopentylmethyl)-4-[cyclopropyl-[4-[2-[6-(3-fluoro-2-oxopyrrolidin-1-yl)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-(cyclopentylmethyl)-4-[cyclopropyl-[4-[2-[6-(3-fluoro-2-oxopyrrolidin-1-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-fluoro-2-oxopyrrolidin-1-yl)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid (CID 54759662) is (3R)-3-(cyclopentylmethyl)-4-[cyclopropyl-[4-[2-[6-(3-fluoro-2-oxopyrrolidin-1-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-fluoro-2-oxopyrrolidin-1-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-fluoro-2-oxopyrrolidin-1-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(N3CCC(F)C3=O)nc2)cs1)C1CC1.
What is the InChIKey of (3R)-3-(cyclopentylmethyl)-4-[cyclopropyl-[4-[2-[6-(3-fluoro-2-oxopyrrolidin-1-yl)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is ZWSJEINXYCZPGM-JGKWMGOWSA-N. The full InChI is InChI=1S/C31H33FN4O4S/c32-25-13-14-35(30(25)40)27-12-9-20(17-33-27)23-7-3-4-8-24(23)26-18-41-31(34-26)36(22-10-11-22)29(39)21(16-28(37)38)15-19-5-1-2-6-19/h3-4,7-9,12,17-19,21-22,25H,1-2,5-6,10-11,13-16H2,(H,37,38)/t21-,25?/m1/s1.
What are the key properties of (3R)-3-(cyclopentylmethyl)-4-[cyclopropyl-[4-[2-[6-(3-fluoro-2-oxopyrrolidin-1-yl)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid?
(3R)-3-(cyclopentylmethyl)-4-[cyclopropyl-[4-[2-[6-(3-fluoro-2-oxopyrrolidin-1-yl)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 576.69 g/mol, XLogP of 6.11, 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-fluoro-2-oxopyrrolidin-1-yl)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 54759662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).