(3R)-3-(cyclopentylmethyl)-4-[cyclopropyl-[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid

C22H24Cl2N2O3S — CID 53302678

IUPAC(3R)-3-(cyclopentylmethyl)-4-[cyclopropyl-[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid
SMILESO=C(O)C[C@@H](CC1CCCC1)C(=O)N(c1nc(-c2cc(Cl)ccc2Cl)cs1)C1CC1
InChIInChI=1S/C22H24Cl2N2O3S/c23-15-5-8-18(24)17(11-15)19-12-30-22(25-19)26(16-6-7-16)21(29)14(10-20(27)28)9-13-3-1-2-4-13/h5,8,11-14,16H,1-4,6-7,9-10H2,(H,27,28)/t14-/m1/s1
InChIKeyKSVXOERBNQOPTK-CQSZACIVSA-N
MW467.42 g/mol
LogP6.28
Rot. Bonds8

About (3R)-3-(cyclopentylmethyl)-4-[cyclopropyl-[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid

(3R)-3-(cyclopentylmethyl)-4-[cyclopropyl-[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid (PubChem CID 53302678) has the molecular formula C22H24Cl2N2O3S and a molecular weight of 467.42 g/mol. Its IUPAC name is (3R)-3-(cyclopentylmethyl)-4-[cyclopropyl-[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3R)-3-(cyclopentylmethyl)-4-[cyclopropyl-[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid
PubChem CID53302678
Molecular FormulaC22H24Cl2N2O3S
Molecular Weight467.42 g/mol
Exact Mass466.09
IUPAC Name(3R)-3-(cyclopentylmethyl)-4-[cyclopropyl-[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid
SMILESO=C(O)C[C@@H](CC1CCCC1)C(=O)N(c1nc(-c2cc(Cl)ccc2Cl)cs1)C1CC1
InChIInChI=1S/C22H24Cl2N2O3S/c23-15-5-8-18(24)17(11-15)19-12-30-22(25-19)26(16-6-7-16)21(29)14(10-20(27)28)9-13-3-1-2-4-13/h5,8,11-14,16H,1-4,6-7,9-10H2,(H,27,28)/t14-/m1/s1
InChIKeyKSVXOERBNQOPTK-CQSZACIVSA-N
XLogP6.28
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.42
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3R)-3-(cyclopentylmethyl)-4-[cyclopropyl-[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]amino]-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)-3-(cyclopentylmethyl)-4-[cyclopropyl-[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of (3R)-3-(cyclopentylmethyl)-4-[cyclopropyl-[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid (CID 53302678) is (3R)-3-(cyclopentylmethyl)-4-[cyclopropyl-[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3R)-3-(cyclopentylmethyl)-4-[cyclopropyl-[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3R)-3-(cyclopentylmethyl)-4-[cyclopropyl-[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid is O=C(O)C[C@@H](CC1CCCC1)C(=O)N(c1nc(-c2cc(Cl)ccc2Cl)cs1)C1CC1.
What is the InChIKey of (3R)-3-(cyclopentylmethyl)-4-[cyclopropyl-[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is KSVXOERBNQOPTK-CQSZACIVSA-N. The full InChI is InChI=1S/C22H24Cl2N2O3S/c23-15-5-8-18(24)17(11-15)19-12-30-22(25-19)26(16-6-7-16)21(29)14(10-20(27)28)9-13-3-1-2-4-13/h5,8,11-14,16H,1-4,6-7,9-10H2,(H,27,28)/t14-/m1/s1.
What are the key properties of (3R)-3-(cyclopentylmethyl)-4-[cyclopropyl-[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid?
(3R)-3-(cyclopentylmethyl)-4-[cyclopropyl-[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 467.42 g/mol, XLogP of 6.28, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(cyclopentylmethyl)-4-[cyclopropyl-[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 53302678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).