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

C29H31F2N3O5S — CID 53303286

IUPAC(3R)-3-(cyclopentylmethyl)-4-[cyclopropyl-[4-[5-(difluoromethoxy)-2-(6-methoxy-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid
SMILESCOc1ccc(-c2ccc(OC(F)F)cc2-c2csc(N(C(=O)[C@@H](CC(=O)O)CC3CCCC3)C3CC3)n2)cn1
InChIInChI=1S/C29H31F2N3O5S/c1-38-25-11-6-18(15-32-25)22-10-9-21(39-28(30)31)14-23(22)24-16-40-29(33-24)34(20-7-8-20)27(37)19(13-26(35)36)12-17-4-2-3-5-17/h6,9-11,14-17,19-20,28H,2-5,7-8,12-13H2,1H3,(H,35,36)/t19-/m1/s1
InChIKeyLYIUZSPYHLRNGY-LJQANCHMSA-N
MW571.65 g/mol
LogP6.65
Rot. Bonds12

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

(3R)-3-(cyclopentylmethyl)-4-[cyclopropyl-[4-[5-(difluoromethoxy)-2-(6-methoxy-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid (PubChem CID 53303286) has the molecular formula C29H31F2N3O5S and a molecular weight of 571.65 g/mol. Its IUPAC name is (3R)-3-(cyclopentylmethyl)-4-[cyclopropyl-[4-[5-(difluoromethoxy)-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-[5-(difluoromethoxy)-2-(6-methoxy-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid
PubChem CID53303286
Molecular FormulaC29H31F2N3O5S
Molecular Weight571.65 g/mol
Exact Mass571.20
IUPAC Name(3R)-3-(cyclopentylmethyl)-4-[cyclopropyl-[4-[5-(difluoromethoxy)-2-(6-methoxy-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid
SMILESCOc1ccc(-c2ccc(OC(F)F)cc2-c2csc(N(C(=O)[C@@H](CC(=O)O)CC3CCCC3)C3CC3)n2)cn1
InChIInChI=1S/C29H31F2N3O5S/c1-38-25-11-6-18(15-32-25)22-10-9-21(39-28(30)31)14-23(22)24-16-40-29(33-24)34(20-7-8-20)27(37)19(13-26(35)36)12-17-4-2-3-5-17/h6,9-11,14-17,19-20,28H,2-5,7-8,12-13H2,1H3,(H,35,36)/t19-/m1/s1
InChIKeyLYIUZSPYHLRNGY-LJQANCHMSA-N
XLogP6.65
TPSA101.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.65
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Launch Full Analysis

Related Compounds

3-(3-Methoxyphenyl)-1-(4-pyridin-4-yl-1,3-thiazol-2-yl)piperidin-2-one
CID 60097642
(3R)-3-(cyclopentylmethyl)-4-[cyclopropyl-[4-[2-(6-methoxy-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid
CID 67209751
(3R)-3-[cyclopropyl-[4-[2-(6-methoxy-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-5-methylhexanoic acid
CID 117898634
4-[4-octoxy-N-[4-(3-pyridyl)thiazol-2-yl]-3-(trifluoromethyl)anilino]-4-oxo-butanoic acid
CID 24896364
4-[N-[5-fluoro-4-(3-pyridyl)thiazol-2-yl]-4-octoxy-3-(trifluoromethyl)anilino]-4-oxo-butanoic acid
CID 24896366
sodium 4-[4-octoxy-N-[4-(3-pyridyl)thiazol-2-yl]-3-(trifluoromethyl)anilino]-4-oxo-butanoic acid
CID 86576170
(3R)-3-benzyl-4-[[4-[3-fluoro-2-(6-methoxy-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid
CID 46234730
(3R)-4-[[4-[5-chloro-2-(6-methoxy-3-pyridinyl)phenyl]-5-fluoro-1,3-thiazol-2-yl]-cyclopropylamino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid
CID 46235641
(3R)-4-[cyclopropyl-[5-fluoro-4-[5-fluoro-2-(6-methoxy-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid
CID 46235643
(3R)-3-benzyl-4-[methyl-[4-[3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid
CID 53253021
(3R)-4-[cyclopropyl-[4-[3-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]amino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid
CID 53253022
(3R)-4-[methyl-[4-[3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]amino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid
CID 53253024

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(cyclopentylmethyl)-4-[cyclopropyl-[4-[5-(difluoromethoxy)-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-[5-(difluoromethoxy)-2-(6-methoxy-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid (CID 53303286) is (3R)-3-(cyclopentylmethyl)-4-[cyclopropyl-[4-[5-(difluoromethoxy)-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-[5-(difluoromethoxy)-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-[5-(difluoromethoxy)-2-(6-methoxy-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid is COc1ccc(-c2ccc(OC(F)F)cc2-c2csc(N(C(=O)[C@@H](CC(=O)O)CC3CCCC3)C3CC3)n2)cn1.
What is the InChIKey of (3R)-3-(cyclopentylmethyl)-4-[cyclopropyl-[4-[5-(difluoromethoxy)-2-(6-methoxy-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is LYIUZSPYHLRNGY-LJQANCHMSA-N. The full InChI is InChI=1S/C29H31F2N3O5S/c1-38-25-11-6-18(15-32-25)22-10-9-21(39-28(30)31)14-23(22)24-16-40-29(33-24)34(20-7-8-20)27(37)19(13-26(35)36)12-17-4-2-3-5-17/h6,9-11,14-17,19-20,28H,2-5,7-8,12-13H2,1H3,(H,35,36)/t19-/m1/s1.
What are the key properties of (3R)-3-(cyclopentylmethyl)-4-[cyclopropyl-[4-[5-(difluoromethoxy)-2-(6-methoxy-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid?
(3R)-3-(cyclopentylmethyl)-4-[cyclopropyl-[4-[5-(difluoromethoxy)-2-(6-methoxy-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 571.65 g/mol, XLogP of 6.65, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(cyclopentylmethyl)-4-[cyclopropyl-[4-[5-(difluoromethoxy)-2-(6-methoxy-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 53303286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).