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

C31H34N4O5S — CID 67209928

IUPAC(3R)-4-[cyclopropyl-[4-[2-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-3-(oxan-2-ylmethyl)-4-oxobutanoic acid
SMILESO=C(O)C[C@@H](CC1CCCCO1)C(=O)N(c1nc(-c2ccccc2-c2ccc(N3CCCC3=O)nc2)cs1)C1CC1
InChIInChI=1S/C31H34N4O5S/c36-28-9-5-14-34(28)27-13-10-20(18-32-27)24-7-1-2-8-25(24)26-19-41-31(33-26)35(22-11-12-22)30(39)21(17-29(37)38)16-23-6-3-4-15-40-23/h1-2,7-8,10,13,18-19,21-23H,3-6,9,11-12,14-17H2,(H,37,38)/t21-,23?/m1/s1
InChIKeyMCDDMPZHQLEAKZ-FKHAVUOCSA-N
MW574.70 g/mol
LogP5.54
Rot. Bonds10

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

(3R)-4-[cyclopropyl-[4-[2-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-3-(oxan-2-ylmethyl)-4-oxobutanoic acid (PubChem CID 67209928) has the molecular formula C31H34N4O5S and a molecular weight of 574.70 g/mol. Its IUPAC name is (3R)-4-[cyclopropyl-[4-[2-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-3-(oxan-2-ylmethyl)-4-oxobutanoic acid.

Molecular Properties

Compound Name(3R)-4-[cyclopropyl-[4-[2-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-3-(oxan-2-ylmethyl)-4-oxobutanoic acid
PubChem CID67209928
Molecular FormulaC31H34N4O5S
Molecular Weight574.70 g/mol
Exact Mass574.22
IUPAC Name(3R)-4-[cyclopropyl-[4-[2-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-3-(oxan-2-ylmethyl)-4-oxobutanoic acid
SMILESO=C(O)C[C@@H](CC1CCCCO1)C(=O)N(c1nc(-c2ccccc2-c2ccc(N3CCCC3=O)nc2)cs1)C1CC1
InChIInChI=1S/C31H34N4O5S/c36-28-9-5-14-34(28)27-13-10-20(18-32-27)24-7-1-2-8-25(24)26-19-41-31(33-26)35(22-11-12-22)30(39)21(17-29(37)38)16-23-6-3-4-15-40-23/h1-2,7-8,10,13,18-19,21-23H,3-6,9,11-12,14-17H2,(H,37,38)/t21-,23?/m1/s1
InChIKeyMCDDMPZHQLEAKZ-FKHAVUOCSA-N
XLogP5.54
TPSA112.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.70
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R)-4-[cyclopropyl-[4-[2-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-3-(oxan-2-ylmethyl)-4-oxobutanoic acid?
The IUPAC name of (3R)-4-[cyclopropyl-[4-[2-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-3-(oxan-2-ylmethyl)-4-oxobutanoic acid (CID 67209928) is (3R)-4-[cyclopropyl-[4-[2-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-3-(oxan-2-ylmethyl)-4-oxobutanoic acid.
What is the SMILES notation for (3R)-4-[cyclopropyl-[4-[2-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-3-(oxan-2-ylmethyl)-4-oxobutanoic acid?
The canonical SMILES for (3R)-4-[cyclopropyl-[4-[2-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-3-(oxan-2-ylmethyl)-4-oxobutanoic acid is O=C(O)C[C@@H](CC1CCCCO1)C(=O)N(c1nc(-c2ccccc2-c2ccc(N3CCCC3=O)nc2)cs1)C1CC1.
What is the InChIKey of (3R)-4-[cyclopropyl-[4-[2-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-3-(oxan-2-ylmethyl)-4-oxobutanoic acid?
The InChIKey is MCDDMPZHQLEAKZ-FKHAVUOCSA-N. The full InChI is InChI=1S/C31H34N4O5S/c36-28-9-5-14-34(28)27-13-10-20(18-32-27)24-7-1-2-8-25(24)26-19-41-31(33-26)35(22-11-12-22)30(39)21(17-29(37)38)16-23-6-3-4-15-40-23/h1-2,7-8,10,13,18-19,21-23H,3-6,9,11-12,14-17H2,(H,37,38)/t21-,23?/m1/s1.
What are the key properties of (3R)-4-[cyclopropyl-[4-[2-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-3-(oxan-2-ylmethyl)-4-oxobutanoic acid?
(3R)-4-[cyclopropyl-[4-[2-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-3-(oxan-2-ylmethyl)-4-oxobutanoic acid has a molecular weight of 574.70 g/mol, XLogP of 5.54, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[cyclopropyl-[4-[2-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-3-(oxan-2-ylmethyl)-4-oxobutanoic acid is sourced from PubChem (CID 67209928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).