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

C30H34ClN3O7 — CID 66768057

IUPAC(3S)-3-[[1-[(2-chloro-6-ethoxyphenyl)methyl]-4-hydroxy-2-oxo-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]carbamoylamino]-3-(3-propoxyphenyl)propanoic acid
SMILESCCCOc1cccc([C@H](CC(=O)O)NC(=O)Nc2c(O)c3c(n(Cc4c(Cl)cccc4OCC)c2=O)CCC3)c1
InChIInChI=1S/C30H34ClN3O7/c1-3-14-41-19-9-5-8-18(15-19)23(16-26(35)36)32-30(39)33-27-28(37)20-10-6-12-24(20)34(29(27)38)17-21-22(31)11-7-13-25(21)40-4-2/h5,7-9,11,13,15,23,37H,3-4,6,10,12,14,16-17H2,1-2H3,(H,35,36)(H2,32,33,39)/t23-/m0/s1
InChIKeyVVPRFVSNKFXSAA-QHCPKHFHSA-N
MW584.07 g/mol
LogP5.27
Rot. Bonds12

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

(3S)-3-[[1-[(2-chloro-6-ethoxyphenyl)methyl]-4-hydroxy-2-oxo-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]carbamoylamino]-3-(3-propoxyphenyl)propanoic acid (PubChem CID 66768057) has the molecular formula C30H34ClN3O7 and a molecular weight of 584.07 g/mol. Its IUPAC name is (3S)-3-[[1-[(2-chloro-6-ethoxyphenyl)methyl]-4-hydroxy-2-oxo-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]carbamoylamino]-3-(3-propoxyphenyl)propanoic acid.

Molecular Properties

Compound Name(3S)-3-[[1-[(2-chloro-6-ethoxyphenyl)methyl]-4-hydroxy-2-oxo-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]carbamoylamino]-3-(3-propoxyphenyl)propanoic acid
PubChem CID66768057
Molecular FormulaC30H34ClN3O7
Molecular Weight584.07 g/mol
Exact Mass583.21
IUPAC Name(3S)-3-[[1-[(2-chloro-6-ethoxyphenyl)methyl]-4-hydroxy-2-oxo-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]carbamoylamino]-3-(3-propoxyphenyl)propanoic acid
SMILESCCCOc1cccc([C@H](CC(=O)O)NC(=O)Nc2c(O)c3c(n(Cc4c(Cl)cccc4OCC)c2=O)CCC3)c1
InChIInChI=1S/C30H34ClN3O7/c1-3-14-41-19-9-5-8-18(15-19)23(16-26(35)36)32-30(39)33-27-28(37)20-10-6-12-24(20)34(29(27)38)17-21-22(31)11-7-13-25(21)40-4-2/h5,7-9,11,13,15,23,37H,3-4,6,10,12,14,16-17H2,1-2H3,(H,35,36)(H2,32,33,39)/t23-/m0/s1
InChIKeyVVPRFVSNKFXSAA-QHCPKHFHSA-N
XLogP5.27
TPSA139.12 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.07
LogP ≤ 55.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[1-[(2-chloro-6-ethoxyphenyl)methyl]-4-hydroxy-2-oxo-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]carbamoylamino]-3-(3-propoxyphenyl)propanoic acid?
The IUPAC name of (3S)-3-[[1-[(2-chloro-6-ethoxyphenyl)methyl]-4-hydroxy-2-oxo-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]carbamoylamino]-3-(3-propoxyphenyl)propanoic acid (CID 66768057) is (3S)-3-[[1-[(2-chloro-6-ethoxyphenyl)methyl]-4-hydroxy-2-oxo-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]carbamoylamino]-3-(3-propoxyphenyl)propanoic acid.
What is the SMILES notation for (3S)-3-[[1-[(2-chloro-6-ethoxyphenyl)methyl]-4-hydroxy-2-oxo-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]carbamoylamino]-3-(3-propoxyphenyl)propanoic acid?
The canonical SMILES for (3S)-3-[[1-[(2-chloro-6-ethoxyphenyl)methyl]-4-hydroxy-2-oxo-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]carbamoylamino]-3-(3-propoxyphenyl)propanoic acid is CCCOc1cccc([C@H](CC(=O)O)NC(=O)Nc2c(O)c3c(n(Cc4c(Cl)cccc4OCC)c2=O)CCC3)c1.
What is the InChIKey of (3S)-3-[[1-[(2-chloro-6-ethoxyphenyl)methyl]-4-hydroxy-2-oxo-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]carbamoylamino]-3-(3-propoxyphenyl)propanoic acid?
The InChIKey is VVPRFVSNKFXSAA-QHCPKHFHSA-N. The full InChI is InChI=1S/C30H34ClN3O7/c1-3-14-41-19-9-5-8-18(15-19)23(16-26(35)36)32-30(39)33-27-28(37)20-10-6-12-24(20)34(29(27)38)17-21-22(31)11-7-13-25(21)40-4-2/h5,7-9,11,13,15,23,37H,3-4,6,10,12,14,16-17H2,1-2H3,(H,35,36)(H2,32,33,39)/t23-/m0/s1.
What are the key properties of (3S)-3-[[1-[(2-chloro-6-ethoxyphenyl)methyl]-4-hydroxy-2-oxo-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]carbamoylamino]-3-(3-propoxyphenyl)propanoic acid?
(3S)-3-[[1-[(2-chloro-6-ethoxyphenyl)methyl]-4-hydroxy-2-oxo-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]carbamoylamino]-3-(3-propoxyphenyl)propanoic acid has a molecular weight of 584.07 g/mol, XLogP of 5.27, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[1-[(2-chloro-6-ethoxyphenyl)methyl]-4-hydroxy-2-oxo-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]carbamoylamino]-3-(3-propoxyphenyl)propanoic acid is sourced from PubChem (CID 66768057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).