(2S)-1-[(2S)-2-amino-3-methylbutanoyl]-N-hexylpyrrolidine-2-carboxamide

C16H31N3O2 — CID 11623539

IUPAC(2S)-1-[(2S)-2-amino-3-methylbutanoyl]-N-hexylpyrrolidine-2-carboxamide
SMILESCCCCCCNC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)C(C)C
InChIInChI=1S/C16H31N3O2/c1-4-5-6-7-10-18-15(20)13-9-8-11-19(13)16(21)14(17)12(2)3/h12-14H,4-11,17H2,1-3H3,(H,18,20)/t13-,14-/m0/s1
InChIKeyBWJSLNXXZBEGLH-KBPBESRZSA-N
MW297.44 g/mol
LogP1.66
Rot. Bonds8

About (2S)-1-[(2S)-2-amino-3-methylbutanoyl]-N-hexylpyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-amino-3-methylbutanoyl]-N-hexylpyrrolidine-2-carboxamide (PubChem CID 11623539) has the molecular formula C16H31N3O2 and a molecular weight of 297.44 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-amino-3-methylbutanoyl]-N-hexylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-amino-3-methylbutanoyl]-N-hexylpyrrolidine-2-carboxamide
PubChem CID11623539
Molecular FormulaC16H31N3O2
Molecular Weight297.44 g/mol
Exact Mass297.24
IUPAC Name(2S)-1-[(2S)-2-amino-3-methylbutanoyl]-N-hexylpyrrolidine-2-carboxamide
SMILESCCCCCCNC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)C(C)C
InChIInChI=1S/C16H31N3O2/c1-4-5-6-7-10-18-15(20)13-9-8-11-19(13)16(21)14(17)12(2)3/h12-14H,4-11,17H2,1-3H3,(H,18,20)/t13-,14-/m0/s1
InChIKeyBWJSLNXXZBEGLH-KBPBESRZSA-N
XLogP1.66
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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)-1-[(2S)-2-amino-3-methylbutanoyl]-N-hexylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S)-2-amino-3-methylbutanoyl]-N-hexylpyrrolidine-2-carboxamide (CID 11623539) is (2S)-1-[(2S)-2-amino-3-methylbutanoyl]-N-hexylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S)-2-amino-3-methylbutanoyl]-N-hexylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S)-2-amino-3-methylbutanoyl]-N-hexylpyrrolidine-2-carboxamide is CCCCCCNC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)C(C)C.
What is the InChIKey of (2S)-1-[(2S)-2-amino-3-methylbutanoyl]-N-hexylpyrrolidine-2-carboxamide?
The InChIKey is BWJSLNXXZBEGLH-KBPBESRZSA-N. The full InChI is InChI=1S/C16H31N3O2/c1-4-5-6-7-10-18-15(20)13-9-8-11-19(13)16(21)14(17)12(2)3/h12-14H,4-11,17H2,1-3H3,(H,18,20)/t13-,14-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-amino-3-methylbutanoyl]-N-hexylpyrrolidine-2-carboxamide?
(2S)-1-[(2S)-2-amino-3-methylbutanoyl]-N-hexylpyrrolidine-2-carboxamide has a molecular weight of 297.44 g/mol, XLogP of 1.66, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-amino-3-methylbutanoyl]-N-hexylpyrrolidine-2-carboxamide is sourced from PubChem (CID 11623539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).