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

C29H30F2N4O4S — CID 67393673

IUPAC(3R)-3-(cyclopentylmethyl)-4-[[5-fluoro-4-[5-fluoro-2-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid
SMILESCN(C(=O)[C@@H](CC(=O)O)CC1CCCC1)c1nc(-c2cc(F)ccc2-c2ccc(N3CCCC3=O)nc2)c(F)s1
InChIInChI=1S/C29H30F2N4O4S/c1-34(28(39)19(14-25(37)38)13-17-5-2-3-6-17)29-33-26(27(31)40-29)22-15-20(30)9-10-21(22)18-8-11-23(32-16-18)35-12-4-7-24(35)36/h8-11,15-17,19H,2-7,12-14H2,1H3,(H,37,38)/t19-/m1/s1
InChIKeyCZSSUQCLJURGLB-LJQANCHMSA-N
MW568.65 g/mol
LogP5.91
Rot. Bonds9

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

(3R)-3-(cyclopentylmethyl)-4-[[5-fluoro-4-[5-fluoro-2-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid (PubChem CID 67393673) has the molecular formula C29H30F2N4O4S and a molecular weight of 568.65 g/mol. Its IUPAC name is (3R)-3-(cyclopentylmethyl)-4-[[5-fluoro-4-[5-fluoro-2-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3R)-3-(cyclopentylmethyl)-4-[[5-fluoro-4-[5-fluoro-2-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid
PubChem CID67393673
Molecular FormulaC29H30F2N4O4S
Molecular Weight568.65 g/mol
Exact Mass568.20
IUPAC Name(3R)-3-(cyclopentylmethyl)-4-[[5-fluoro-4-[5-fluoro-2-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid
SMILESCN(C(=O)[C@@H](CC(=O)O)CC1CCCC1)c1nc(-c2cc(F)ccc2-c2ccc(N3CCCC3=O)nc2)c(F)s1
InChIInChI=1S/C29H30F2N4O4S/c1-34(28(39)19(14-25(37)38)13-17-5-2-3-6-17)29-33-26(27(31)40-29)22-15-20(30)9-10-21(22)18-8-11-23(32-16-18)35-12-4-7-24(35)36/h8-11,15-17,19H,2-7,12-14H2,1H3,(H,37,38)/t19-/m1/s1
InChIKeyCZSSUQCLJURGLB-LJQANCHMSA-N
XLogP5.91
TPSA103.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.65
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-(cyclopentylmethyl)-4-[[5-fluoro-4-[5-fluoro-2-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid?
The IUPAC name of (3R)-3-(cyclopentylmethyl)-4-[[5-fluoro-4-[5-fluoro-2-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid (CID 67393673) is (3R)-3-(cyclopentylmethyl)-4-[[5-fluoro-4-[5-fluoro-2-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid.
What is the SMILES notation for (3R)-3-(cyclopentylmethyl)-4-[[5-fluoro-4-[5-fluoro-2-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid?
The canonical SMILES for (3R)-3-(cyclopentylmethyl)-4-[[5-fluoro-4-[5-fluoro-2-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid is CN(C(=O)[C@@H](CC(=O)O)CC1CCCC1)c1nc(-c2cc(F)ccc2-c2ccc(N3CCCC3=O)nc2)c(F)s1.
What is the InChIKey of (3R)-3-(cyclopentylmethyl)-4-[[5-fluoro-4-[5-fluoro-2-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid?
The InChIKey is CZSSUQCLJURGLB-LJQANCHMSA-N. The full InChI is InChI=1S/C29H30F2N4O4S/c1-34(28(39)19(14-25(37)38)13-17-5-2-3-6-17)29-33-26(27(31)40-29)22-15-20(30)9-10-21(22)18-8-11-23(32-16-18)35-12-4-7-24(35)36/h8-11,15-17,19H,2-7,12-14H2,1H3,(H,37,38)/t19-/m1/s1.
What are the key properties of (3R)-3-(cyclopentylmethyl)-4-[[5-fluoro-4-[5-fluoro-2-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid?
(3R)-3-(cyclopentylmethyl)-4-[[5-fluoro-4-[5-fluoro-2-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid has a molecular weight of 568.65 g/mol, XLogP of 5.91, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(cyclopentylmethyl)-4-[[5-fluoro-4-[5-fluoro-2-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid is sourced from PubChem (CID 67393673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).