(2S)-1-[[1-methyl-5-[(2-methyl-3-phenylphenyl)carbamoyl]-6-oxo-3-pyridinyl]methyl]piperidine-2-carboxylic acid

C27H29N3O4 — CID 134177894

IUPAC(2S)-1-[[1-methyl-5-[(2-methyl-3-phenylphenyl)carbamoyl]-6-oxo-3-pyridinyl]methyl]piperidine-2-carboxylic acid
SMILESCc1c(NC(=O)c2cc(CN3CCCC[C@H]3C(=O)O)cn(C)c2=O)cccc1-c1ccccc1
InChIInChI=1S/C27H29N3O4/c1-18-21(20-9-4-3-5-10-20)11-8-12-23(18)28-25(31)22-15-19(16-29(2)26(22)32)17-30-14-7-6-13-24(30)27(33)34/h3-5,8-12,15-16,24H,6-7,13-14,17H2,1-2H3,(H,28,31)(H,33,34)/t24-/m0/s1
InChIKeyDNPQQJGPLXEEDA-DEOSSOPVSA-N
MW459.55 g/mol
LogP4.05
Rot. Bonds6

About (2S)-1-[[1-methyl-5-[(2-methyl-3-phenylphenyl)carbamoyl]-6-oxo-3-pyridinyl]methyl]piperidine-2-carboxylic acid

(2S)-1-[[1-methyl-5-[(2-methyl-3-phenylphenyl)carbamoyl]-6-oxo-3-pyridinyl]methyl]piperidine-2-carboxylic acid (PubChem CID 134177894) has the molecular formula C27H29N3O4 and a molecular weight of 459.55 g/mol. Its IUPAC name is (2S)-1-[[1-methyl-5-[(2-methyl-3-phenylphenyl)carbamoyl]-6-oxo-3-pyridinyl]methyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[[1-methyl-5-[(2-methyl-3-phenylphenyl)carbamoyl]-6-oxo-3-pyridinyl]methyl]piperidine-2-carboxylic acid
PubChem CID134177894
Molecular FormulaC27H29N3O4
Molecular Weight459.55 g/mol
Exact Mass459.22
IUPAC Name(2S)-1-[[1-methyl-5-[(2-methyl-3-phenylphenyl)carbamoyl]-6-oxo-3-pyridinyl]methyl]piperidine-2-carboxylic acid
SMILESCc1c(NC(=O)c2cc(CN3CCCC[C@H]3C(=O)O)cn(C)c2=O)cccc1-c1ccccc1
InChIInChI=1S/C27H29N3O4/c1-18-21(20-9-4-3-5-10-20)11-8-12-23(18)28-25(31)22-15-19(16-29(2)26(22)32)17-30-14-7-6-13-24(30)27(33)34/h3-5,8-12,15-16,24H,6-7,13-14,17H2,1-2H3,(H,28,31)(H,33,34)/t24-/m0/s1
InChIKeyDNPQQJGPLXEEDA-DEOSSOPVSA-N
XLogP4.05
TPSA91.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[1-methyl-5-[(2-methyl-3-phenylphenyl)carbamoyl]-6-oxo-3-pyridinyl]methyl]piperidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[[1-methyl-5-[(2-methyl-3-phenylphenyl)carbamoyl]-6-oxo-3-pyridinyl]methyl]piperidine-2-carboxylic acid (CID 134177894) is (2S)-1-[[1-methyl-5-[(2-methyl-3-phenylphenyl)carbamoyl]-6-oxo-3-pyridinyl]methyl]piperidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[[1-methyl-5-[(2-methyl-3-phenylphenyl)carbamoyl]-6-oxo-3-pyridinyl]methyl]piperidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[[1-methyl-5-[(2-methyl-3-phenylphenyl)carbamoyl]-6-oxo-3-pyridinyl]methyl]piperidine-2-carboxylic acid is Cc1c(NC(=O)c2cc(CN3CCCC[C@H]3C(=O)O)cn(C)c2=O)cccc1-c1ccccc1.
What is the InChIKey of (2S)-1-[[1-methyl-5-[(2-methyl-3-phenylphenyl)carbamoyl]-6-oxo-3-pyridinyl]methyl]piperidine-2-carboxylic acid?
The InChIKey is DNPQQJGPLXEEDA-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H29N3O4/c1-18-21(20-9-4-3-5-10-20)11-8-12-23(18)28-25(31)22-15-19(16-29(2)26(22)32)17-30-14-7-6-13-24(30)27(33)34/h3-5,8-12,15-16,24H,6-7,13-14,17H2,1-2H3,(H,28,31)(H,33,34)/t24-/m0/s1.
What are the key properties of (2S)-1-[[1-methyl-5-[(2-methyl-3-phenylphenyl)carbamoyl]-6-oxo-3-pyridinyl]methyl]piperidine-2-carboxylic acid?
(2S)-1-[[1-methyl-5-[(2-methyl-3-phenylphenyl)carbamoyl]-6-oxo-3-pyridinyl]methyl]piperidine-2-carboxylic acid has a molecular weight of 459.55 g/mol, XLogP of 4.05, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[1-methyl-5-[(2-methyl-3-phenylphenyl)carbamoyl]-6-oxo-3-pyridinyl]methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 134177894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).