(2S)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxodecan-2-yl]-5-oxopyrrolidine-2-carboxamide

C20H34N4O4 — CID 13312517

IUPAC(2S)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxodecan-2-yl]-5-oxopyrrolidine-2-carboxamide
SMILESCCCCCCCC[C@H](NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(N)=O
InChIInChI=1S/C20H34N4O4/c1-2-3-4-5-6-7-9-15(23-19(27)14-11-12-17(25)22-14)20(28)24-13-8-10-16(24)18(21)26/h14-16H,2-13H2,1H3,(H2,21,26)(H,22,25)(H,23,27)/t14-,15-,16-/m0/s1
InChIKeyUVDIWILDTRFCBY-JYJNAYRXSA-N
MW394.52 g/mol
LogP0.98
Rot. Bonds11

About (2S)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxodecan-2-yl]-5-oxopyrrolidine-2-carboxamide

(2S)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxodecan-2-yl]-5-oxopyrrolidine-2-carboxamide (PubChem CID 13312517) has the molecular formula C20H34N4O4 and a molecular weight of 394.52 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxodecan-2-yl]-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxodecan-2-yl]-5-oxopyrrolidine-2-carboxamide
PubChem CID13312517
Molecular FormulaC20H34N4O4
Molecular Weight394.52 g/mol
Exact Mass394.26
IUPAC Name(2S)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxodecan-2-yl]-5-oxopyrrolidine-2-carboxamide
SMILESCCCCCCCC[C@H](NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(N)=O
InChIInChI=1S/C20H34N4O4/c1-2-3-4-5-6-7-9-15(23-19(27)14-11-12-17(25)22-14)20(28)24-13-8-10-16(24)18(21)26/h14-16H,2-13H2,1H3,(H2,21,26)(H,22,25)(H,23,27)/t14-,15-,16-/m0/s1
InChIKeyUVDIWILDTRFCBY-JYJNAYRXSA-N
XLogP0.98
TPSA121.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxodecan-2-yl]-5-oxopyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxodecan-2-yl]-5-oxopyrrolidine-2-carboxamide (CID 13312517) is (2S)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxodecan-2-yl]-5-oxopyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxodecan-2-yl]-5-oxopyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxodecan-2-yl]-5-oxopyrrolidine-2-carboxamide is CCCCCCCC[C@H](NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(N)=O.
What is the InChIKey of (2S)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxodecan-2-yl]-5-oxopyrrolidine-2-carboxamide?
The InChIKey is UVDIWILDTRFCBY-JYJNAYRXSA-N. The full InChI is InChI=1S/C20H34N4O4/c1-2-3-4-5-6-7-9-15(23-19(27)14-11-12-17(25)22-14)20(28)24-13-8-10-16(24)18(21)26/h14-16H,2-13H2,1H3,(H2,21,26)(H,22,25)(H,23,27)/t14-,15-,16-/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxodecan-2-yl]-5-oxopyrrolidine-2-carboxamide?
(2S)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxodecan-2-yl]-5-oxopyrrolidine-2-carboxamide has a molecular weight of 394.52 g/mol, XLogP of 0.98, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxodecan-2-yl]-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 13312517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).