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

C32H35FN4O4S — CID 53303147

IUPAC(3R)-3-(cyclopentylmethyl)-4-[cyclopropyl-[4-[5-fluoro-2-[6-(2-oxopiperidin-1-yl)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid
SMILESO=C(O)CC(CC1CCCC1)C(=O)N(c1nc(-c2cc(F)ccc2-c2ccc(N3CCCCC3=O)nc2)cs1)C1CC1
InChIInChI=1S/C32H35FN4O4S/c33-23-9-12-25(21-8-13-28(34-18-21)36-14-4-3-7-29(36)38)26(17-23)27-19-42-32(35-27)37(24-10-11-24)31(41)22(16-30(39)40)15-20-5-1-2-6-20/h8-9,12-13,17-20,22,24H,1-7,10-11,14-16H2,(H,39,40)
InChIKeyWAWSGJXIEFZBSA-UHFFFAOYSA-N
MW590.72 g/mol
LogP6.69
Rot. Bonds10

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

(3R)-3-(cyclopentylmethyl)-4-[cyclopropyl-[4-[5-fluoro-2-[6-(2-oxopiperidin-1-yl)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid (PubChem CID 53303147) has the molecular formula C32H35FN4O4S and a molecular weight of 590.72 g/mol. Its IUPAC name is (3R)-3-(cyclopentylmethyl)-4-[cyclopropyl-[4-[5-fluoro-2-[6-(2-oxopiperidin-1-yl)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3R)-3-(cyclopentylmethyl)-4-[cyclopropyl-[4-[5-fluoro-2-[6-(2-oxopiperidin-1-yl)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid
PubChem CID53303147
Molecular FormulaC32H35FN4O4S
Molecular Weight590.72 g/mol
Exact Mass590.24
IUPAC Name(3R)-3-(cyclopentylmethyl)-4-[cyclopropyl-[4-[5-fluoro-2-[6-(2-oxopiperidin-1-yl)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid
SMILESO=C(O)CC(CC1CCCC1)C(=O)N(c1nc(-c2cc(F)ccc2-c2ccc(N3CCCCC3=O)nc2)cs1)C1CC1
InChIInChI=1S/C32H35FN4O4S/c33-23-9-12-25(21-8-13-28(34-18-21)36-14-4-3-7-29(36)38)26(17-23)27-19-42-32(35-27)37(24-10-11-24)31(41)22(16-30(39)40)15-20-5-1-2-6-20/h8-9,12-13,17-20,22,24H,1-7,10-11,14-16H2,(H,39,40)
InChIKeyWAWSGJXIEFZBSA-UHFFFAOYSA-N
XLogP6.69
TPSA103.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.72
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3R)-3-(cyclopentylmethyl)-4-[cyclopropyl-[4-[5-fluoro-2-[6-(2-oxopiperidin-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-[5-fluoro-2-[6-(2-oxopiperidin-1-yl)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of (3R)-3-(cyclopentylmethyl)-4-[cyclopropyl-[4-[5-fluoro-2-[6-(2-oxopiperidin-1-yl)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid (CID 53303147) is (3R)-3-(cyclopentylmethyl)-4-[cyclopropyl-[4-[5-fluoro-2-[6-(2-oxopiperidin-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-[5-fluoro-2-[6-(2-oxopiperidin-1-yl)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3R)-3-(cyclopentylmethyl)-4-[cyclopropyl-[4-[5-fluoro-2-[6-(2-oxopiperidin-1-yl)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid is O=C(O)CC(CC1CCCC1)C(=O)N(c1nc(-c2cc(F)ccc2-c2ccc(N3CCCCC3=O)nc2)cs1)C1CC1.
What is the InChIKey of (3R)-3-(cyclopentylmethyl)-4-[cyclopropyl-[4-[5-fluoro-2-[6-(2-oxopiperidin-1-yl)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is WAWSGJXIEFZBSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35FN4O4S/c33-23-9-12-25(21-8-13-28(34-18-21)36-14-4-3-7-29(36)38)26(17-23)27-19-42-32(35-27)37(24-10-11-24)31(41)22(16-30(39)40)15-20-5-1-2-6-20/h8-9,12-13,17-20,22,24H,1-7,10-11,14-16H2,(H,39,40).
What are the key properties of (3R)-3-(cyclopentylmethyl)-4-[cyclopropyl-[4-[5-fluoro-2-[6-(2-oxopiperidin-1-yl)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid?
(3R)-3-(cyclopentylmethyl)-4-[cyclopropyl-[4-[5-fluoro-2-[6-(2-oxopiperidin-1-yl)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 590.72 g/mol, XLogP of 6.69, 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-[5-fluoro-2-[6-(2-oxopiperidin-1-yl)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 53303147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).