(3S)-3-[[1-[(2-chloro-6-ethoxyphenyl)methyl]-4-hydroxy-5,6-dimethyl-2-oxo-3-pyridinyl]carbamoylamino]-3-(3-propan-2-yloxyphenyl)propanoic acid

C29H34ClN3O7 — CID 66768178

IUPAC(3S)-3-[[1-[(2-chloro-6-ethoxyphenyl)methyl]-4-hydroxy-5,6-dimethyl-2-oxo-3-pyridinyl]carbamoylamino]-3-(3-propan-2-yloxyphenyl)propanoic acid
SMILESCCOc1cccc(Cl)c1Cn1c(C)c(C)c(O)c(NC(=O)N[C@@H](CC(=O)O)c2cccc(OC(C)C)c2)c1=O
InChIInChI=1S/C29H34ClN3O7/c1-6-39-24-12-8-11-22(30)21(24)15-33-18(5)17(4)27(36)26(28(33)37)32-29(38)31-23(14-25(34)35)19-9-7-10-20(13-19)40-16(2)3/h7-13,16,23,36H,6,14-15H2,1-5H3,(H,34,35)(H2,31,32,38)/t23-/m0/s1
InChIKeyPYNIBSQZENUKGC-QHCPKHFHSA-N
MW572.06 g/mol
LogP5.40
Rot. Bonds11

About (3S)-3-[[1-[(2-chloro-6-ethoxyphenyl)methyl]-4-hydroxy-5,6-dimethyl-2-oxo-3-pyridinyl]carbamoylamino]-3-(3-propan-2-yloxyphenyl)propanoic acid

(3S)-3-[[1-[(2-chloro-6-ethoxyphenyl)methyl]-4-hydroxy-5,6-dimethyl-2-oxo-3-pyridinyl]carbamoylamino]-3-(3-propan-2-yloxyphenyl)propanoic acid (PubChem CID 66768178) has the molecular formula C29H34ClN3O7 and a molecular weight of 572.06 g/mol. Its IUPAC name is (3S)-3-[[1-[(2-chloro-6-ethoxyphenyl)methyl]-4-hydroxy-5,6-dimethyl-2-oxo-3-pyridinyl]carbamoylamino]-3-(3-propan-2-yloxyphenyl)propanoic acid.

Molecular Properties

Compound Name(3S)-3-[[1-[(2-chloro-6-ethoxyphenyl)methyl]-4-hydroxy-5,6-dimethyl-2-oxo-3-pyridinyl]carbamoylamino]-3-(3-propan-2-yloxyphenyl)propanoic acid
PubChem CID66768178
Molecular FormulaC29H34ClN3O7
Molecular Weight572.06 g/mol
Exact Mass571.21
IUPAC Name(3S)-3-[[1-[(2-chloro-6-ethoxyphenyl)methyl]-4-hydroxy-5,6-dimethyl-2-oxo-3-pyridinyl]carbamoylamino]-3-(3-propan-2-yloxyphenyl)propanoic acid
SMILESCCOc1cccc(Cl)c1Cn1c(C)c(C)c(O)c(NC(=O)N[C@@H](CC(=O)O)c2cccc(OC(C)C)c2)c1=O
InChIInChI=1S/C29H34ClN3O7/c1-6-39-24-12-8-11-22(30)21(24)15-33-18(5)17(4)27(36)26(28(33)37)32-29(38)31-23(14-25(34)35)19-9-7-10-20(13-19)40-16(2)3/h7-13,16,23,36H,6,14-15H2,1-5H3,(H,34,35)(H2,31,32,38)/t23-/m0/s1
InChIKeyPYNIBSQZENUKGC-QHCPKHFHSA-N
XLogP5.40
TPSA139.12 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.06
LogP ≤ 55.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (3S)-3-[[1-[(2-chloro-6-ethoxyphenyl)methyl]-4-hydroxy-5,6-dimethyl-2-oxo-3-pyridinyl]carbamoylamino]-3-(3-propan-2-yloxyphenyl)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-5,6-dimethyl-2-oxo-3-pyridinyl]carbamoylamino]-3-(3-propan-2-yloxyphenyl)propanoic acid?
The IUPAC name of (3S)-3-[[1-[(2-chloro-6-ethoxyphenyl)methyl]-4-hydroxy-5,6-dimethyl-2-oxo-3-pyridinyl]carbamoylamino]-3-(3-propan-2-yloxyphenyl)propanoic acid (CID 66768178) is (3S)-3-[[1-[(2-chloro-6-ethoxyphenyl)methyl]-4-hydroxy-5,6-dimethyl-2-oxo-3-pyridinyl]carbamoylamino]-3-(3-propan-2-yloxyphenyl)propanoic acid.
What is the SMILES notation for (3S)-3-[[1-[(2-chloro-6-ethoxyphenyl)methyl]-4-hydroxy-5,6-dimethyl-2-oxo-3-pyridinyl]carbamoylamino]-3-(3-propan-2-yloxyphenyl)propanoic acid?
The canonical SMILES for (3S)-3-[[1-[(2-chloro-6-ethoxyphenyl)methyl]-4-hydroxy-5,6-dimethyl-2-oxo-3-pyridinyl]carbamoylamino]-3-(3-propan-2-yloxyphenyl)propanoic acid is CCOc1cccc(Cl)c1Cn1c(C)c(C)c(O)c(NC(=O)N[C@@H](CC(=O)O)c2cccc(OC(C)C)c2)c1=O.
What is the InChIKey of (3S)-3-[[1-[(2-chloro-6-ethoxyphenyl)methyl]-4-hydroxy-5,6-dimethyl-2-oxo-3-pyridinyl]carbamoylamino]-3-(3-propan-2-yloxyphenyl)propanoic acid?
The InChIKey is PYNIBSQZENUKGC-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H34ClN3O7/c1-6-39-24-12-8-11-22(30)21(24)15-33-18(5)17(4)27(36)26(28(33)37)32-29(38)31-23(14-25(34)35)19-9-7-10-20(13-19)40-16(2)3/h7-13,16,23,36H,6,14-15H2,1-5H3,(H,34,35)(H2,31,32,38)/t23-/m0/s1.
What are the key properties of (3S)-3-[[1-[(2-chloro-6-ethoxyphenyl)methyl]-4-hydroxy-5,6-dimethyl-2-oxo-3-pyridinyl]carbamoylamino]-3-(3-propan-2-yloxyphenyl)propanoic acid?
(3S)-3-[[1-[(2-chloro-6-ethoxyphenyl)methyl]-4-hydroxy-5,6-dimethyl-2-oxo-3-pyridinyl]carbamoylamino]-3-(3-propan-2-yloxyphenyl)propanoic acid has a molecular weight of 572.06 g/mol, XLogP of 5.40, 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-5,6-dimethyl-2-oxo-3-pyridinyl]carbamoylamino]-3-(3-propan-2-yloxyphenyl)propanoic acid is sourced from PubChem (CID 66768178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).