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

C31H33FN4O4S — CID 67210378

IUPAC3-(cyclopentylmethyl)-4-[cyclopropyl-[5-fluoro-4-[2-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid
SMILESO=C(O)CC(CC1CCCC1)C(=O)N(c1nc(-c2ccccc2-c2ccc(N3CCCC3=O)nc2)c(F)s1)C1CC1
InChIInChI=1S/C31H33FN4O4S/c32-29-28(24-9-4-3-8-23(24)20-11-14-25(33-18-20)35-15-5-10-26(35)37)34-31(41-29)36(22-12-13-22)30(40)21(17-27(38)39)16-19-6-1-2-7-19/h3-4,8-9,11,14,18-19,21-22H,1-2,5-7,10,12-13,15-17H2,(H,38,39)
InChIKeyJAPRCQFDIMXRSC-UHFFFAOYSA-N
MW576.69 g/mol
LogP6.30
Rot. Bonds10

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

3-(cyclopentylmethyl)-4-[cyclopropyl-[5-fluoro-4-[2-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid (PubChem CID 67210378) has the molecular formula C31H33FN4O4S and a molecular weight of 576.69 g/mol. Its IUPAC name is 3-(cyclopentylmethyl)-4-[cyclopropyl-[5-fluoro-4-[2-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-(cyclopentylmethyl)-4-[cyclopropyl-[5-fluoro-4-[2-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid
PubChem CID67210378
Molecular FormulaC31H33FN4O4S
Molecular Weight576.69 g/mol
Exact Mass576.22
IUPAC Name3-(cyclopentylmethyl)-4-[cyclopropyl-[5-fluoro-4-[2-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid
SMILESO=C(O)CC(CC1CCCC1)C(=O)N(c1nc(-c2ccccc2-c2ccc(N3CCCC3=O)nc2)c(F)s1)C1CC1
InChIInChI=1S/C31H33FN4O4S/c32-29-28(24-9-4-3-8-23(24)20-11-14-25(33-18-20)35-15-5-10-26(35)37)34-31(41-29)36(22-12-13-22)30(40)21(17-27(38)39)16-19-6-1-2-7-19/h3-4,8-9,11,14,18-19,21-22H,1-2,5-7,10,12-13,15-17H2,(H,38,39)
InChIKeyJAPRCQFDIMXRSC-UHFFFAOYSA-N
XLogP6.30
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 ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-(cyclopentylmethyl)-4-[cyclopropyl-[5-fluoro-4-[2-[6-(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 3-(cyclopentylmethyl)-4-[cyclopropyl-[5-fluoro-4-[2-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of 3-(cyclopentylmethyl)-4-[cyclopropyl-[5-fluoro-4-[2-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid (CID 67210378) is 3-(cyclopentylmethyl)-4-[cyclopropyl-[5-fluoro-4-[2-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 3-(cyclopentylmethyl)-4-[cyclopropyl-[5-fluoro-4-[2-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for 3-(cyclopentylmethyl)-4-[cyclopropyl-[5-fluoro-4-[2-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid is O=C(O)CC(CC1CCCC1)C(=O)N(c1nc(-c2ccccc2-c2ccc(N3CCCC3=O)nc2)c(F)s1)C1CC1.
What is the InChIKey of 3-(cyclopentylmethyl)-4-[cyclopropyl-[5-fluoro-4-[2-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is JAPRCQFDIMXRSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33FN4O4S/c32-29-28(24-9-4-3-8-23(24)20-11-14-25(33-18-20)35-15-5-10-26(35)37)34-31(41-29)36(22-12-13-22)30(40)21(17-27(38)39)16-19-6-1-2-7-19/h3-4,8-9,11,14,18-19,21-22H,1-2,5-7,10,12-13,15-17H2,(H,38,39).
What are the key properties of 3-(cyclopentylmethyl)-4-[cyclopropyl-[5-fluoro-4-[2-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid?
3-(cyclopentylmethyl)-4-[cyclopropyl-[5-fluoro-4-[2-[6-(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 6.30, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopentylmethyl)-4-[cyclopropyl-[5-fluoro-4-[2-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 67210378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).