3-(cyclopentylmethyl)-4-[[4-[2,5-dimethyl-4-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]furan-3-yl]-5-fluoro-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid

C29H33FN4O5S — CID 77254692

IUPAC3-(cyclopentylmethyl)-4-[[4-[2,5-dimethyl-4-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]furan-3-yl]-5-fluoro-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid
SMILESCc1oc(C)c(-c2nc(N(C)C(=O)C(CC(=O)O)CC3CCCC3)sc2F)c1-c1ccc(N2CCCC2=O)nc1
InChIInChI=1S/C29H33FN4O5S/c1-16-24(19-10-11-21(31-15-19)34-12-6-9-22(34)35)25(17(2)39-16)26-27(30)40-29(32-26)33(3)28(38)20(14-23(36)37)13-18-7-4-5-8-18/h10-11,15,18,20H,4-9,12-14H2,1-3H3,(H,36,37)
InChIKeyDCCMVNULPURHBR-UHFFFAOYSA-N
MW568.67 g/mol
LogP5.98
Rot. Bonds9

About 3-(cyclopentylmethyl)-4-[[4-[2,5-dimethyl-4-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]furan-3-yl]-5-fluoro-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid

3-(cyclopentylmethyl)-4-[[4-[2,5-dimethyl-4-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]furan-3-yl]-5-fluoro-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid (PubChem CID 77254692) has the molecular formula C29H33FN4O5S and a molecular weight of 568.67 g/mol. Its IUPAC name is 3-(cyclopentylmethyl)-4-[[4-[2,5-dimethyl-4-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]furan-3-yl]-5-fluoro-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-(cyclopentylmethyl)-4-[[4-[2,5-dimethyl-4-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]furan-3-yl]-5-fluoro-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid
PubChem CID77254692
Molecular FormulaC29H33FN4O5S
Molecular Weight568.67 g/mol
Exact Mass568.22
IUPAC Name3-(cyclopentylmethyl)-4-[[4-[2,5-dimethyl-4-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]furan-3-yl]-5-fluoro-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid
SMILESCc1oc(C)c(-c2nc(N(C)C(=O)C(CC(=O)O)CC3CCCC3)sc2F)c1-c1ccc(N2CCCC2=O)nc1
InChIInChI=1S/C29H33FN4O5S/c1-16-24(19-10-11-21(31-15-19)34-12-6-9-22(34)35)25(17(2)39-16)26-27(30)40-29(32-26)33(3)28(38)20(14-23(36)37)13-18-7-4-5-8-18/h10-11,15,18,20H,4-9,12-14H2,1-3H3,(H,36,37)
InChIKeyDCCMVNULPURHBR-UHFFFAOYSA-N
XLogP5.98
TPSA116.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.67
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-(cyclopentylmethyl)-4-[[4-[2,5-dimethyl-4-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]furan-3-yl]-5-fluoro-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(cyclopentylmethyl)-4-[[4-[2,5-dimethyl-4-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]furan-3-yl]-5-fluoro-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid?
The IUPAC name of 3-(cyclopentylmethyl)-4-[[4-[2,5-dimethyl-4-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]furan-3-yl]-5-fluoro-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid (CID 77254692) is 3-(cyclopentylmethyl)-4-[[4-[2,5-dimethyl-4-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]furan-3-yl]-5-fluoro-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid.
What is the SMILES notation for 3-(cyclopentylmethyl)-4-[[4-[2,5-dimethyl-4-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]furan-3-yl]-5-fluoro-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid?
The canonical SMILES for 3-(cyclopentylmethyl)-4-[[4-[2,5-dimethyl-4-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]furan-3-yl]-5-fluoro-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid is Cc1oc(C)c(-c2nc(N(C)C(=O)C(CC(=O)O)CC3CCCC3)sc2F)c1-c1ccc(N2CCCC2=O)nc1.
What is the InChIKey of 3-(cyclopentylmethyl)-4-[[4-[2,5-dimethyl-4-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]furan-3-yl]-5-fluoro-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid?
The InChIKey is DCCMVNULPURHBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN4O5S/c1-16-24(19-10-11-21(31-15-19)34-12-6-9-22(34)35)25(17(2)39-16)26-27(30)40-29(32-26)33(3)28(38)20(14-23(36)37)13-18-7-4-5-8-18/h10-11,15,18,20H,4-9,12-14H2,1-3H3,(H,36,37).
What are the key properties of 3-(cyclopentylmethyl)-4-[[4-[2,5-dimethyl-4-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]furan-3-yl]-5-fluoro-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid?
3-(cyclopentylmethyl)-4-[[4-[2,5-dimethyl-4-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]furan-3-yl]-5-fluoro-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid has a molecular weight of 568.67 g/mol, XLogP of 5.98, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopentylmethyl)-4-[[4-[2,5-dimethyl-4-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]furan-3-yl]-5-fluoro-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid is sourced from PubChem (CID 77254692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).