(3S)-N-[2-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]ethyl]-2-oxopiperidine-3-carboxamide

C21H31N3O3 — CID 7714864

IUPAC(3S)-N-[2-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]ethyl]-2-oxopiperidine-3-carboxamide
SMILESCC(C)Cc1ccc([C@H](C)C(=O)NCCNC(=O)[C@H]2CCCNC2=O)cc1
InChIInChI=1S/C21H31N3O3/c1-14(2)13-16-6-8-17(9-7-16)15(3)19(25)23-11-12-24-21(27)18-5-4-10-22-20(18)26/h6-9,14-15,18H,4-5,10-13H2,1-3H3,(H,22,26)(H,23,25)(H,24,27)/t15-,18-/m0/s1
InChIKeyBGVCECAWVCLDHJ-YJBOKZPZSA-N
MW373.50 g/mol
LogP1.75
Rot. Bonds8

About (3S)-N-[2-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]ethyl]-2-oxopiperidine-3-carboxamide

(3S)-N-[2-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]ethyl]-2-oxopiperidine-3-carboxamide (PubChem CID 7714864) has the molecular formula C21H31N3O3 and a molecular weight of 373.50 g/mol. Its IUPAC name is (3S)-N-[2-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]ethyl]-2-oxopiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[2-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]ethyl]-2-oxopiperidine-3-carboxamide
PubChem CID7714864
Molecular FormulaC21H31N3O3
Molecular Weight373.50 g/mol
Exact Mass373.24
IUPAC Name(3S)-N-[2-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]ethyl]-2-oxopiperidine-3-carboxamide
SMILESCC(C)Cc1ccc([C@H](C)C(=O)NCCNC(=O)[C@H]2CCCNC2=O)cc1
InChIInChI=1S/C21H31N3O3/c1-14(2)13-16-6-8-17(9-7-16)15(3)19(25)23-11-12-24-21(27)18-5-4-10-22-20(18)26/h6-9,14-15,18H,4-5,10-13H2,1-3H3,(H,22,26)(H,23,25)(H,24,27)/t15-,18-/m0/s1
InChIKeyBGVCECAWVCLDHJ-YJBOKZPZSA-N
XLogP1.75
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[2-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]ethyl]-2-oxopiperidine-3-carboxamide?
The IUPAC name of (3S)-N-[2-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]ethyl]-2-oxopiperidine-3-carboxamide (CID 7714864) is (3S)-N-[2-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]ethyl]-2-oxopiperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[2-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]ethyl]-2-oxopiperidine-3-carboxamide?
The canonical SMILES for (3S)-N-[2-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]ethyl]-2-oxopiperidine-3-carboxamide is CC(C)Cc1ccc([C@H](C)C(=O)NCCNC(=O)[C@H]2CCCNC2=O)cc1.
What is the InChIKey of (3S)-N-[2-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]ethyl]-2-oxopiperidine-3-carboxamide?
The InChIKey is BGVCECAWVCLDHJ-YJBOKZPZSA-N. The full InChI is InChI=1S/C21H31N3O3/c1-14(2)13-16-6-8-17(9-7-16)15(3)19(25)23-11-12-24-21(27)18-5-4-10-22-20(18)26/h6-9,14-15,18H,4-5,10-13H2,1-3H3,(H,22,26)(H,23,25)(H,24,27)/t15-,18-/m0/s1.
What are the key properties of (3S)-N-[2-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]ethyl]-2-oxopiperidine-3-carboxamide?
(3S)-N-[2-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]ethyl]-2-oxopiperidine-3-carboxamide has a molecular weight of 373.50 g/mol, XLogP of 1.75, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[2-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]ethyl]-2-oxopiperidine-3-carboxamide is sourced from PubChem (CID 7714864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).