(3S)-3-[[1-[(2-chloro-6-methylphenyl)methyl]-4-hydroxy-2-oxo-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]carbamoylamino]-3-[3-(trifluoromethoxy)phenyl]propanoic acid

C27H25ClF3N3O6 — CID 66768679

IUPAC(3S)-3-[[1-[(2-chloro-6-methylphenyl)methyl]-4-hydroxy-2-oxo-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]carbamoylamino]-3-[3-(trifluoromethoxy)phenyl]propanoic acid
SMILESCc1cccc(Cl)c1Cn1c2c(c(O)c(NC(=O)N[C@@H](CC(=O)O)c3cccc(OC(F)(F)F)c3)c1=O)CCC2
InChIInChI=1S/C27H25ClF3N3O6/c1-14-5-2-9-19(28)18(14)13-34-21-10-4-8-17(21)24(37)23(25(34)38)33-26(39)32-20(12-22(35)36)15-6-3-7-16(11-15)40-27(29,30)31/h2-3,5-7,9,11,20,37H,4,8,10,12-13H2,1H3,(H,35,36)(H2,32,33,39)/t20-/m0/s1
InChIKeySTJZBIFIYGSJCE-FQEVSTJZSA-N
MW579.96 g/mol
LogP5.29
Rot. Bonds8

About (3S)-3-[[1-[(2-chloro-6-methylphenyl)methyl]-4-hydroxy-2-oxo-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]carbamoylamino]-3-[3-(trifluoromethoxy)phenyl]propanoic acid

(3S)-3-[[1-[(2-chloro-6-methylphenyl)methyl]-4-hydroxy-2-oxo-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]carbamoylamino]-3-[3-(trifluoromethoxy)phenyl]propanoic acid (PubChem CID 66768679) has the molecular formula C27H25ClF3N3O6 and a molecular weight of 579.96 g/mol. Its IUPAC name is (3S)-3-[[1-[(2-chloro-6-methylphenyl)methyl]-4-hydroxy-2-oxo-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]carbamoylamino]-3-[3-(trifluoromethoxy)phenyl]propanoic acid.

Molecular Properties

Compound Name(3S)-3-[[1-[(2-chloro-6-methylphenyl)methyl]-4-hydroxy-2-oxo-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]carbamoylamino]-3-[3-(trifluoromethoxy)phenyl]propanoic acid
PubChem CID66768679
Molecular FormulaC27H25ClF3N3O6
Molecular Weight579.96 g/mol
Exact Mass579.14
IUPAC Name(3S)-3-[[1-[(2-chloro-6-methylphenyl)methyl]-4-hydroxy-2-oxo-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]carbamoylamino]-3-[3-(trifluoromethoxy)phenyl]propanoic acid
SMILESCc1cccc(Cl)c1Cn1c2c(c(O)c(NC(=O)N[C@@H](CC(=O)O)c3cccc(OC(F)(F)F)c3)c1=O)CCC2
InChIInChI=1S/C27H25ClF3N3O6/c1-14-5-2-9-19(28)18(14)13-34-21-10-4-8-17(21)24(37)23(25(34)38)33-26(39)32-20(12-22(35)36)15-6-3-7-16(11-15)40-27(29,30)31/h2-3,5-7,9,11,20,37H,4,8,10,12-13H2,1H3,(H,35,36)(H2,32,33,39)/t20-/m0/s1
InChIKeySTJZBIFIYGSJCE-FQEVSTJZSA-N
XLogP5.29
TPSA129.89 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.96
LogP ≤ 55.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (3S)-3-[[1-[(2-chloro-6-methylphenyl)methyl]-4-hydroxy-2-oxo-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]carbamoylamino]-3-[3-(trifluoromethoxy)phenyl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[1-[(2-chloro-6-methylphenyl)methyl]-4-hydroxy-2-oxo-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]carbamoylamino]-3-[3-(trifluoromethoxy)phenyl]propanoic acid?
The IUPAC name of (3S)-3-[[1-[(2-chloro-6-methylphenyl)methyl]-4-hydroxy-2-oxo-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]carbamoylamino]-3-[3-(trifluoromethoxy)phenyl]propanoic acid (CID 66768679) is (3S)-3-[[1-[(2-chloro-6-methylphenyl)methyl]-4-hydroxy-2-oxo-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]carbamoylamino]-3-[3-(trifluoromethoxy)phenyl]propanoic acid.
What is the SMILES notation for (3S)-3-[[1-[(2-chloro-6-methylphenyl)methyl]-4-hydroxy-2-oxo-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]carbamoylamino]-3-[3-(trifluoromethoxy)phenyl]propanoic acid?
The canonical SMILES for (3S)-3-[[1-[(2-chloro-6-methylphenyl)methyl]-4-hydroxy-2-oxo-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]carbamoylamino]-3-[3-(trifluoromethoxy)phenyl]propanoic acid is Cc1cccc(Cl)c1Cn1c2c(c(O)c(NC(=O)N[C@@H](CC(=O)O)c3cccc(OC(F)(F)F)c3)c1=O)CCC2.
What is the InChIKey of (3S)-3-[[1-[(2-chloro-6-methylphenyl)methyl]-4-hydroxy-2-oxo-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]carbamoylamino]-3-[3-(trifluoromethoxy)phenyl]propanoic acid?
The InChIKey is STJZBIFIYGSJCE-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H25ClF3N3O6/c1-14-5-2-9-19(28)18(14)13-34-21-10-4-8-17(21)24(37)23(25(34)38)33-26(39)32-20(12-22(35)36)15-6-3-7-16(11-15)40-27(29,30)31/h2-3,5-7,9,11,20,37H,4,8,10,12-13H2,1H3,(H,35,36)(H2,32,33,39)/t20-/m0/s1.
What are the key properties of (3S)-3-[[1-[(2-chloro-6-methylphenyl)methyl]-4-hydroxy-2-oxo-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]carbamoylamino]-3-[3-(trifluoromethoxy)phenyl]propanoic acid?
(3S)-3-[[1-[(2-chloro-6-methylphenyl)methyl]-4-hydroxy-2-oxo-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]carbamoylamino]-3-[3-(trifluoromethoxy)phenyl]propanoic acid has a molecular weight of 579.96 g/mol, XLogP of 5.29, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[1-[(2-chloro-6-methylphenyl)methyl]-4-hydroxy-2-oxo-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]carbamoylamino]-3-[3-(trifluoromethoxy)phenyl]propanoic acid is sourced from PubChem (CID 66768679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).