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

C29H32ClN3O7 — CID 66768036

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-ethoxyphenyl)propanoic acid
SMILESCCOc1cccc([C@H](CC(=O)O)NC(=O)Nc2c(O)c3c(n(Cc4c(Cl)cccc4OCC)c2=O)CCC3)c1
InChIInChI=1S/C29H32ClN3O7/c1-3-39-18-9-5-8-17(14-18)22(15-25(34)35)31-29(38)32-26-27(36)19-10-6-12-23(19)33(28(26)37)16-20-21(30)11-7-13-24(20)40-4-2/h5,7-9,11,13-14,22,36H,3-4,6,10,12,15-16H2,1-2H3,(H,34,35)(H2,31,32,38)/t22-/m0/s1
InChIKeyXOSKIRFFTDRYFK-QFIPXVFZSA-N
MW570.04 g/mol
LogP4.88
Rot. Bonds11

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-ethoxyphenyl)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-ethoxyphenyl)propanoic acid (PubChem CID 66768036) has the molecular formula C29H32ClN3O7 and a molecular weight of 570.04 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-ethoxyphenyl)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-ethoxyphenyl)propanoic acid
PubChem CID66768036
Molecular FormulaC29H32ClN3O7
Molecular Weight570.04 g/mol
Exact Mass569.19
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-ethoxyphenyl)propanoic acid
SMILESCCOc1cccc([C@H](CC(=O)O)NC(=O)Nc2c(O)c3c(n(Cc4c(Cl)cccc4OCC)c2=O)CCC3)c1
InChIInChI=1S/C29H32ClN3O7/c1-3-39-18-9-5-8-17(14-18)22(15-25(34)35)31-29(38)32-26-27(36)19-10-6-12-23(19)33(28(26)37)16-20-21(30)11-7-13-24(20)40-4-2/h5,7-9,11,13-14,22,36H,3-4,6,10,12,15-16H2,1-2H3,(H,34,35)(H2,31,32,38)/t22-/m0/s1
InChIKeyXOSKIRFFTDRYFK-QFIPXVFZSA-N
XLogP4.88
TPSA139.12 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.04
LogP ≤ 54.88
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-ethoxyphenyl)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-ethoxyphenyl)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-ethoxyphenyl)propanoic acid (CID 66768036) 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-ethoxyphenyl)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-ethoxyphenyl)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-ethoxyphenyl)propanoic acid is CCOc1cccc([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-ethoxyphenyl)propanoic acid?
The InChIKey is XOSKIRFFTDRYFK-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H32ClN3O7/c1-3-39-18-9-5-8-17(14-18)22(15-25(34)35)31-29(38)32-26-27(36)19-10-6-12-23(19)33(28(26)37)16-20-21(30)11-7-13-24(20)40-4-2/h5,7-9,11,13-14,22,36H,3-4,6,10,12,15-16H2,1-2H3,(H,34,35)(H2,31,32,38)/t22-/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-ethoxyphenyl)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-ethoxyphenyl)propanoic acid has a molecular weight of 570.04 g/mol, XLogP of 4.88, 11 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-ethoxyphenyl)propanoic acid is sourced from PubChem (CID 66768036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).