(2S,3S)-1-butyl-2-(2-methoxyphenyl)-6-oxo-N-[3-(2-oxoazepan-1-yl)propyl]piperidine-3-carboxamide

C26H39N3O4 — CID 94065115

IUPAC(2S,3S)-1-butyl-2-(2-methoxyphenyl)-6-oxo-N-[3-(2-oxoazepan-1-yl)propyl]piperidine-3-carboxamide
SMILESCCCCN1C(=O)CC[C@H](C(=O)NCCCN2CCCCCC2=O)[C@H]1c1ccccc1OC
InChIInChI=1S/C26H39N3O4/c1-3-4-19-29-24(31)15-14-21(25(29)20-11-7-8-12-22(20)33-2)26(32)27-16-10-18-28-17-9-5-6-13-23(28)30/h7-8,11-12,21,25H,3-6,9-10,13-19H2,1-2H3,(H,27,32)/t21-,25+/m0/s1
InChIKeyCXQITALUYCHKRJ-SQJMNOBHSA-N
MW457.62 g/mol
LogP3.68
Rot. Bonds10

About (2S,3S)-1-butyl-2-(2-methoxyphenyl)-6-oxo-N-[3-(2-oxoazepan-1-yl)propyl]piperidine-3-carboxamide

(2S,3S)-1-butyl-2-(2-methoxyphenyl)-6-oxo-N-[3-(2-oxoazepan-1-yl)propyl]piperidine-3-carboxamide (PubChem CID 94065115) has the molecular formula C26H39N3O4 and a molecular weight of 457.62 g/mol. Its IUPAC name is (2S,3S)-1-butyl-2-(2-methoxyphenyl)-6-oxo-N-[3-(2-oxoazepan-1-yl)propyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(2S,3S)-1-butyl-2-(2-methoxyphenyl)-6-oxo-N-[3-(2-oxoazepan-1-yl)propyl]piperidine-3-carboxamide
PubChem CID94065115
Molecular FormulaC26H39N3O4
Molecular Weight457.62 g/mol
Exact Mass457.29
IUPAC Name(2S,3S)-1-butyl-2-(2-methoxyphenyl)-6-oxo-N-[3-(2-oxoazepan-1-yl)propyl]piperidine-3-carboxamide
SMILESCCCCN1C(=O)CC[C@H](C(=O)NCCCN2CCCCCC2=O)[C@H]1c1ccccc1OC
InChIInChI=1S/C26H39N3O4/c1-3-4-19-29-24(31)15-14-21(25(29)20-11-7-8-12-22(20)33-2)26(32)27-16-10-18-28-17-9-5-6-13-23(28)30/h7-8,11-12,21,25H,3-6,9-10,13-19H2,1-2H3,(H,27,32)/t21-,25+/m0/s1
InChIKeyCXQITALUYCHKRJ-SQJMNOBHSA-N
XLogP3.68
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.62
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2R,3S)-1-butyl-2-(2-methoxyphenyl)-6-oxo-N-[3-(2-oxoazepan-1-yl)propyl]piperidine-3-carboxamide
CID 94065116
1-butyl-2-(2-methoxyphenyl)-6-oxo-N-[3-(2-oxoazepan-1-yl)propyl]piperidine-3-carboxamide
CID 46521632
1-butyl-N-[(3,4-dimethoxyphenyl)methyl]-2-(2-methoxyphenyl)-6-oxopiperidine-3-carboxamide
CID 46521607
3-[[(2S,3R)-1-butyl-2-(2-methoxyphenyl)-6-oxopiperidine-3-carbonyl]amino]propanoic acid
CID 125118772
3-[[(2R,3S)-1-butyl-2-(2-methoxyphenyl)-6-oxopiperidine-3-carbonyl]amino]propanoic acid
CID 125118774
(2S,3S)-1-butyl-2-(2-methoxyphenyl)-6-oxo-N-prop-2-ynylpiperidine-3-carboxamide
CID 30535404
2-[[(2S,3R)-1-butyl-2-(2-methoxyphenyl)-6-oxopiperidine-3-carbonyl]amino]acetic acid
CID 125132676
(2S,3R)-1-butyl-2-(2-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-6-oxopiperidine-3-carboxamide
CID 9255593
1-butyl-N-[3-(2,6-dimethylmorpholin-4-yl)propyl]-2-(2-methoxyphenyl)-6-oxopiperidine-3-carboxamide
CID 55629214
(2R,3R)-1-ethyl-2-(2-methoxyphenyl)-6-oxo-N-(2-pyrrolidin-1-ylethyl)piperidine-3-carboxamide
CID 110086952
(2R,3R)-1-butyl-N-cyclopropyl-2-(2-methoxyphenyl)-6-oxopiperidine-3-carboxamide
CID 41045510
(2S,3S)-1-butyl-2-(2-methoxyphenyl)-6-oxopiperidine-3-carboxylate
CID 7130706

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-1-butyl-2-(2-methoxyphenyl)-6-oxo-N-[3-(2-oxoazepan-1-yl)propyl]piperidine-3-carboxamide?
The IUPAC name of (2S,3S)-1-butyl-2-(2-methoxyphenyl)-6-oxo-N-[3-(2-oxoazepan-1-yl)propyl]piperidine-3-carboxamide (CID 94065115) is (2S,3S)-1-butyl-2-(2-methoxyphenyl)-6-oxo-N-[3-(2-oxoazepan-1-yl)propyl]piperidine-3-carboxamide.
What is the SMILES notation for (2S,3S)-1-butyl-2-(2-methoxyphenyl)-6-oxo-N-[3-(2-oxoazepan-1-yl)propyl]piperidine-3-carboxamide?
The canonical SMILES for (2S,3S)-1-butyl-2-(2-methoxyphenyl)-6-oxo-N-[3-(2-oxoazepan-1-yl)propyl]piperidine-3-carboxamide is CCCCN1C(=O)CC[C@H](C(=O)NCCCN2CCCCCC2=O)[C@H]1c1ccccc1OC.
What is the InChIKey of (2S,3S)-1-butyl-2-(2-methoxyphenyl)-6-oxo-N-[3-(2-oxoazepan-1-yl)propyl]piperidine-3-carboxamide?
The InChIKey is CXQITALUYCHKRJ-SQJMNOBHSA-N. The full InChI is InChI=1S/C26H39N3O4/c1-3-4-19-29-24(31)15-14-21(25(29)20-11-7-8-12-22(20)33-2)26(32)27-16-10-18-28-17-9-5-6-13-23(28)30/h7-8,11-12,21,25H,3-6,9-10,13-19H2,1-2H3,(H,27,32)/t21-,25+/m0/s1.
What are the key properties of (2S,3S)-1-butyl-2-(2-methoxyphenyl)-6-oxo-N-[3-(2-oxoazepan-1-yl)propyl]piperidine-3-carboxamide?
(2S,3S)-1-butyl-2-(2-methoxyphenyl)-6-oxo-N-[3-(2-oxoazepan-1-yl)propyl]piperidine-3-carboxamide has a molecular weight of 457.62 g/mol, XLogP of 3.68, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-1-butyl-2-(2-methoxyphenyl)-6-oxo-N-[3-(2-oxoazepan-1-yl)propyl]piperidine-3-carboxamide is sourced from PubChem (CID 94065115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).