(3R)-3-[2-[3-[(3-chlorophenyl)methyl]-5-methyl-2-oxo-1-pyridinyl]hexanoylamino]-3-(3-propan-2-yloxyphenyl)propanoic acid

C31H37ClN2O5 — CID 10209536

IUPAC(3R)-3-[2-[3-[(3-chlorophenyl)methyl]-5-methyl-2-oxo-1-pyridinyl]hexanoylamino]-3-(3-propan-2-yloxyphenyl)propanoic acid
SMILESCCCCC(C(=O)N[C@H](CC(=O)O)c1cccc(OC(C)C)c1)n1cc(C)cc(Cc2cccc(Cl)c2)c1=O
InChIInChI=1S/C31H37ClN2O5/c1-5-6-13-28(34-19-21(4)14-24(31(34)38)15-22-9-7-11-25(32)16-22)30(37)33-27(18-29(35)36)23-10-8-12-26(17-23)39-20(2)3/h7-12,14,16-17,19-20,27-28H,5-6,13,15,18H2,1-4H3,(H,33,37)(H,35,36)/t27-,28?/m1/s1
InChIKeyPSXQDGUBKOOOAQ-QXPUDEPPSA-N
MW553.10 g/mol
LogP6.25
Rot. Bonds13

About (3R)-3-[2-[3-[(3-chlorophenyl)methyl]-5-methyl-2-oxo-1-pyridinyl]hexanoylamino]-3-(3-propan-2-yloxyphenyl)propanoic acid

(3R)-3-[2-[3-[(3-chlorophenyl)methyl]-5-methyl-2-oxo-1-pyridinyl]hexanoylamino]-3-(3-propan-2-yloxyphenyl)propanoic acid (PubChem CID 10209536) has the molecular formula C31H37ClN2O5 and a molecular weight of 553.10 g/mol. Its IUPAC name is (3R)-3-[2-[3-[(3-chlorophenyl)methyl]-5-methyl-2-oxo-1-pyridinyl]hexanoylamino]-3-(3-propan-2-yloxyphenyl)propanoic acid.

Molecular Properties

Compound Name(3R)-3-[2-[3-[(3-chlorophenyl)methyl]-5-methyl-2-oxo-1-pyridinyl]hexanoylamino]-3-(3-propan-2-yloxyphenyl)propanoic acid
PubChem CID10209536
Molecular FormulaC31H37ClN2O5
Molecular Weight553.10 g/mol
Exact Mass552.24
IUPAC Name(3R)-3-[2-[3-[(3-chlorophenyl)methyl]-5-methyl-2-oxo-1-pyridinyl]hexanoylamino]-3-(3-propan-2-yloxyphenyl)propanoic acid
SMILESCCCCC(C(=O)N[C@H](CC(=O)O)c1cccc(OC(C)C)c1)n1cc(C)cc(Cc2cccc(Cl)c2)c1=O
InChIInChI=1S/C31H37ClN2O5/c1-5-6-13-28(34-19-21(4)14-24(31(34)38)15-22-9-7-11-25(32)16-22)30(37)33-27(18-29(35)36)23-10-8-12-26(17-23)39-20(2)3/h7-12,14,16-17,19-20,27-28H,5-6,13,15,18H2,1-4H3,(H,33,37)(H,35,36)/t27-,28?/m1/s1
InChIKeyPSXQDGUBKOOOAQ-QXPUDEPPSA-N
XLogP6.25
TPSA97.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.10
LogP ≤ 56.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

(3R)-3-[2-(3-benzyl-5-methyl-2-oxo-1-pyridinyl)hexanoylamino]-3-(3-propan-2-yloxyphenyl)propanoic acid
CID 10229700
(3S)-3-[2-(3-benzyl-5-methyl-2-oxo-1-pyridinyl)hexanoylamino]-3-(3-propoxyphenyl)propanoic acid
CID 69043718
(3S)-3-[2-(3-benzyl-5-methyl-2-oxo-1-pyridinyl)hexanoylamino]-3-[3-(2-methylpropyl)phenyl]propanoic acid
CID 10208015
3-[2-(3-benzyl-5-methyl-2-oxo-1-pyridinyl)hexanoylamino]-3-(4-methylphenyl)propanoic acid
CID 22726487
(3S)-3-[[(2S)-2-(3-benzyl-5-methyl-2-oxo-1-pyridinyl)hexanoyl]amino]-3-[4-(4-methylphenyl)phenyl]propanoic acid
CID 10209447
(3S)-3-[[(2R)-2-(3-benzyl-5-methyl-2-oxo-1-pyridinyl)hexanoyl]amino]-3-[4-(3,4-dimethoxyphenyl)phenyl]propanoic acid
CID 135693174
(3S)-3-[[(2R)-2-[3-[(2-chlorophenyl)methyl]-5-methyl-2-oxo-1-pyridinyl]hexanoyl]amino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid
CID 22770632
(3S)-3-(1,3-benzodioxol-5-yl)-3-[[(2R)-2-[3-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-2-oxo-1-pyridinyl]hexanoyl]amino]propanoic acid
CID 23004213
N-[1-(1,3-benzodioxol-5-yl)propyl]-2-(3-benzyl-5-methyl-2-oxo-1-pyridinyl)hexanamide
CID 20720648
(3S)-3-(1,3-benzodioxol-5-yl)-3-[[(2S)-2-(3-benzyl-2-oxo-1-pyridinyl)hexanoyl]amino]propanoic acid;(2S)-N-[(1S)-1-(1,3-benzodioxol-5-yl)propyl]-2-(3-benzyl-2-oxo-1-pyridinyl)hexanamide
CID 91093414
(3S)-3-(1,3-benzodioxol-5-yl)-3-[2-(5-benzyl-3-methyl-6-oxopyridazin-1-yl)hexanoylamino]propanoic acid
CID 57057193
2-(1,3-benzodioxol-5-yl)-3-[[(2S)-2-(3-benzyl-5-methyl-2-oxo-1-pyridinyl)hexanoyl]amino]propanoic acid
CID 154429137

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[2-[3-[(3-chlorophenyl)methyl]-5-methyl-2-oxo-1-pyridinyl]hexanoylamino]-3-(3-propan-2-yloxyphenyl)propanoic acid?
The IUPAC name of (3R)-3-[2-[3-[(3-chlorophenyl)methyl]-5-methyl-2-oxo-1-pyridinyl]hexanoylamino]-3-(3-propan-2-yloxyphenyl)propanoic acid (CID 10209536) is (3R)-3-[2-[3-[(3-chlorophenyl)methyl]-5-methyl-2-oxo-1-pyridinyl]hexanoylamino]-3-(3-propan-2-yloxyphenyl)propanoic acid.
What is the SMILES notation for (3R)-3-[2-[3-[(3-chlorophenyl)methyl]-5-methyl-2-oxo-1-pyridinyl]hexanoylamino]-3-(3-propan-2-yloxyphenyl)propanoic acid?
The canonical SMILES for (3R)-3-[2-[3-[(3-chlorophenyl)methyl]-5-methyl-2-oxo-1-pyridinyl]hexanoylamino]-3-(3-propan-2-yloxyphenyl)propanoic acid is CCCCC(C(=O)N[C@H](CC(=O)O)c1cccc(OC(C)C)c1)n1cc(C)cc(Cc2cccc(Cl)c2)c1=O.
What is the InChIKey of (3R)-3-[2-[3-[(3-chlorophenyl)methyl]-5-methyl-2-oxo-1-pyridinyl]hexanoylamino]-3-(3-propan-2-yloxyphenyl)propanoic acid?
The InChIKey is PSXQDGUBKOOOAQ-QXPUDEPPSA-N. The full InChI is InChI=1S/C31H37ClN2O5/c1-5-6-13-28(34-19-21(4)14-24(31(34)38)15-22-9-7-11-25(32)16-22)30(37)33-27(18-29(35)36)23-10-8-12-26(17-23)39-20(2)3/h7-12,14,16-17,19-20,27-28H,5-6,13,15,18H2,1-4H3,(H,33,37)(H,35,36)/t27-,28?/m1/s1.
What are the key properties of (3R)-3-[2-[3-[(3-chlorophenyl)methyl]-5-methyl-2-oxo-1-pyridinyl]hexanoylamino]-3-(3-propan-2-yloxyphenyl)propanoic acid?
(3R)-3-[2-[3-[(3-chlorophenyl)methyl]-5-methyl-2-oxo-1-pyridinyl]hexanoylamino]-3-(3-propan-2-yloxyphenyl)propanoic acid has a molecular weight of 553.10 g/mol, XLogP of 6.25, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[2-[3-[(3-chlorophenyl)methyl]-5-methyl-2-oxo-1-pyridinyl]hexanoylamino]-3-(3-propan-2-yloxyphenyl)propanoic acid is sourced from PubChem (CID 10209536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).