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

C28H31N3O4S — CID 67209751

IUPAC(3R)-3-(cyclopentylmethyl)-4-[cyclopropyl-[4-[2-(6-methoxy-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid
SMILESCOc1ccc(-c2ccccc2-c2csc(N(C(=O)[C@@H](CC(=O)O)CC3CCCC3)C3CC3)n2)cn1
InChIInChI=1S/C28H31N3O4S/c1-35-25-13-10-19(16-29-25)22-8-4-5-9-23(22)24-17-36-28(30-24)31(21-11-12-21)27(34)20(15-26(32)33)14-18-6-2-3-7-18/h4-5,8-10,13,16-18,20-21H,2-3,6-7,11-12,14-15H2,1H3,(H,32,33)/t20-/m1/s1
InChIKeyBOHUPTPKVLIDQI-HXUWFJFHSA-N
MW505.64 g/mol
LogP6.05
Rot. Bonds10

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

(3R)-3-(cyclopentylmethyl)-4-[cyclopropyl-[4-[2-(6-methoxy-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid (PubChem CID 67209751) has the molecular formula C28H31N3O4S and a molecular weight of 505.64 g/mol. Its IUPAC name is (3R)-3-(cyclopentylmethyl)-4-[cyclopropyl-[4-[2-(6-methoxy-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3R)-3-(cyclopentylmethyl)-4-[cyclopropyl-[4-[2-(6-methoxy-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid
PubChem CID67209751
Molecular FormulaC28H31N3O4S
Molecular Weight505.64 g/mol
Exact Mass505.20
IUPAC Name(3R)-3-(cyclopentylmethyl)-4-[cyclopropyl-[4-[2-(6-methoxy-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid
SMILESCOc1ccc(-c2ccccc2-c2csc(N(C(=O)[C@@H](CC(=O)O)CC3CCCC3)C3CC3)n2)cn1
InChIInChI=1S/C28H31N3O4S/c1-35-25-13-10-19(16-29-25)22-8-4-5-9-23(22)24-17-36-28(30-24)31(21-11-12-21)27(34)20(15-26(32)33)14-18-6-2-3-7-18/h4-5,8-10,13,16-18,20-21H,2-3,6-7,11-12,14-15H2,1H3,(H,32,33)/t20-/m1/s1
InChIKeyBOHUPTPKVLIDQI-HXUWFJFHSA-N
XLogP6.05
TPSA92.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.64
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3R)-3-(cyclopentylmethyl)-4-[cyclopropyl-[4-[2-(6-methoxy-3-pyridinyl)phenyl]-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-(6-methoxy-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of (3R)-3-(cyclopentylmethyl)-4-[cyclopropyl-[4-[2-(6-methoxy-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid (CID 67209751) is (3R)-3-(cyclopentylmethyl)-4-[cyclopropyl-[4-[2-(6-methoxy-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3R)-3-(cyclopentylmethyl)-4-[cyclopropyl-[4-[2-(6-methoxy-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3R)-3-(cyclopentylmethyl)-4-[cyclopropyl-[4-[2-(6-methoxy-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid is COc1ccc(-c2ccccc2-c2csc(N(C(=O)[C@@H](CC(=O)O)CC3CCCC3)C3CC3)n2)cn1.
What is the InChIKey of (3R)-3-(cyclopentylmethyl)-4-[cyclopropyl-[4-[2-(6-methoxy-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is BOHUPTPKVLIDQI-HXUWFJFHSA-N. The full InChI is InChI=1S/C28H31N3O4S/c1-35-25-13-10-19(16-29-25)22-8-4-5-9-23(22)24-17-36-28(30-24)31(21-11-12-21)27(34)20(15-26(32)33)14-18-6-2-3-7-18/h4-5,8-10,13,16-18,20-21H,2-3,6-7,11-12,14-15H2,1H3,(H,32,33)/t20-/m1/s1.
What are the key properties of (3R)-3-(cyclopentylmethyl)-4-[cyclopropyl-[4-[2-(6-methoxy-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid?
(3R)-3-(cyclopentylmethyl)-4-[cyclopropyl-[4-[2-(6-methoxy-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 505.64 g/mol, XLogP of 6.05, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(cyclopentylmethyl)-4-[cyclopropyl-[4-[2-(6-methoxy-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 67209751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).