(3R)-4-[[4-[2-(5-chloro-6-methoxy-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]-cyclopropylamino]-3-(cyclopentylmethyl)-4-oxobutanoic acid

C28H30ClN3O4S — CID 67209893

IUPAC(3R)-4-[[4-[2-(5-chloro-6-methoxy-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]-cyclopropylamino]-3-(cyclopentylmethyl)-4-oxobutanoic acid
SMILESCOc1ncc(-c2ccccc2-c2csc(N(C(=O)[C@@H](CC(=O)O)CC3CCCC3)C3CC3)n2)cc1Cl
InChIInChI=1S/C28H30ClN3O4S/c1-36-26-23(29)13-19(15-30-26)21-8-4-5-9-22(21)24-16-37-28(31-24)32(20-10-11-20)27(35)18(14-25(33)34)12-17-6-2-3-7-17/h4-5,8-9,13,15-18,20H,2-3,6-7,10-12,14H2,1H3,(H,33,34)/t18-/m1/s1
InChIKeyCUYDKGYUPFMRDB-GOSISDBHSA-N
MW540.09 g/mol
LogP6.70
Rot. Bonds10

About (3R)-4-[[4-[2-(5-chloro-6-methoxy-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]-cyclopropylamino]-3-(cyclopentylmethyl)-4-oxobutanoic acid

(3R)-4-[[4-[2-(5-chloro-6-methoxy-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]-cyclopropylamino]-3-(cyclopentylmethyl)-4-oxobutanoic acid (PubChem CID 67209893) has the molecular formula C28H30ClN3O4S and a molecular weight of 540.09 g/mol. Its IUPAC name is (3R)-4-[[4-[2-(5-chloro-6-methoxy-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]-cyclopropylamino]-3-(cyclopentylmethyl)-4-oxobutanoic acid.

Molecular Properties

Compound Name(3R)-4-[[4-[2-(5-chloro-6-methoxy-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]-cyclopropylamino]-3-(cyclopentylmethyl)-4-oxobutanoic acid
PubChem CID67209893
Molecular FormulaC28H30ClN3O4S
Molecular Weight540.09 g/mol
Exact Mass539.16
IUPAC Name(3R)-4-[[4-[2-(5-chloro-6-methoxy-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]-cyclopropylamino]-3-(cyclopentylmethyl)-4-oxobutanoic acid
SMILESCOc1ncc(-c2ccccc2-c2csc(N(C(=O)[C@@H](CC(=O)O)CC3CCCC3)C3CC3)n2)cc1Cl
InChIInChI=1S/C28H30ClN3O4S/c1-36-26-23(29)13-19(15-30-26)21-8-4-5-9-22(21)24-16-37-28(31-24)32(20-10-11-20)27(35)18(14-25(33)34)12-17-6-2-3-7-17/h4-5,8-9,13,15-18,20H,2-3,6-7,10-12,14H2,1H3,(H,33,34)/t18-/m1/s1
InChIKeyCUYDKGYUPFMRDB-GOSISDBHSA-N
XLogP6.70
TPSA92.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.09
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3R)-4-[[4-[2-(5-chloro-6-methoxy-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]-cyclopropylamino]-3-(cyclopentylmethyl)-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-4-[[4-[2-(5-chloro-6-methoxy-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]-cyclopropylamino]-3-(cyclopentylmethyl)-4-oxobutanoic acid?
The IUPAC name of (3R)-4-[[4-[2-(5-chloro-6-methoxy-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]-cyclopropylamino]-3-(cyclopentylmethyl)-4-oxobutanoic acid (CID 67209893) is (3R)-4-[[4-[2-(5-chloro-6-methoxy-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]-cyclopropylamino]-3-(cyclopentylmethyl)-4-oxobutanoic acid.
What is the SMILES notation for (3R)-4-[[4-[2-(5-chloro-6-methoxy-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]-cyclopropylamino]-3-(cyclopentylmethyl)-4-oxobutanoic acid?
The canonical SMILES for (3R)-4-[[4-[2-(5-chloro-6-methoxy-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]-cyclopropylamino]-3-(cyclopentylmethyl)-4-oxobutanoic acid is COc1ncc(-c2ccccc2-c2csc(N(C(=O)[C@@H](CC(=O)O)CC3CCCC3)C3CC3)n2)cc1Cl.
What is the InChIKey of (3R)-4-[[4-[2-(5-chloro-6-methoxy-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]-cyclopropylamino]-3-(cyclopentylmethyl)-4-oxobutanoic acid?
The InChIKey is CUYDKGYUPFMRDB-GOSISDBHSA-N. The full InChI is InChI=1S/C28H30ClN3O4S/c1-36-26-23(29)13-19(15-30-26)21-8-4-5-9-22(21)24-16-37-28(31-24)32(20-10-11-20)27(35)18(14-25(33)34)12-17-6-2-3-7-17/h4-5,8-9,13,15-18,20H,2-3,6-7,10-12,14H2,1H3,(H,33,34)/t18-/m1/s1.
What are the key properties of (3R)-4-[[4-[2-(5-chloro-6-methoxy-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]-cyclopropylamino]-3-(cyclopentylmethyl)-4-oxobutanoic acid?
(3R)-4-[[4-[2-(5-chloro-6-methoxy-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]-cyclopropylamino]-3-(cyclopentylmethyl)-4-oxobutanoic acid has a molecular weight of 540.09 g/mol, XLogP of 6.70, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[[4-[2-(5-chloro-6-methoxy-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]-cyclopropylamino]-3-(cyclopentylmethyl)-4-oxobutanoic acid is sourced from PubChem (CID 67209893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).