(2S)-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]-1-(2-sulfanylacetyl)pyrrolidine-2-carboxamide

C13H24N4O3S — CID 46882209

IUPAC(2S)-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]-1-(2-sulfanylacetyl)pyrrolidine-2-carboxamide
SMILESNCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CS)C(N)=O
InChIInChI=1S/C13H24N4O3S/c14-6-2-1-4-9(12(15)19)16-13(20)10-5-3-7-17(10)11(18)8-21/h9-10,21H,1-8,14H2,(H2,15,19)(H,16,20)/t9-,10-/m0/s1
InChIKeyGXEJQKBDCVCORC-UWVGGRQHSA-N
MW316.43 g/mol
LogP-0.99
Rot. Bonds8

About (2S)-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]-1-(2-sulfanylacetyl)pyrrolidine-2-carboxamide

(2S)-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]-1-(2-sulfanylacetyl)pyrrolidine-2-carboxamide (PubChem CID 46882209) has the molecular formula C13H24N4O3S and a molecular weight of 316.43 g/mol. Its IUPAC name is (2S)-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]-1-(2-sulfanylacetyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]-1-(2-sulfanylacetyl)pyrrolidine-2-carboxamide
PubChem CID46882209
Molecular FormulaC13H24N4O3S
Molecular Weight316.43 g/mol
Exact Mass316.16
IUPAC Name(2S)-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]-1-(2-sulfanylacetyl)pyrrolidine-2-carboxamide
SMILESNCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CS)C(N)=O
InChIInChI=1S/C13H24N4O3S/c14-6-2-1-4-9(12(15)19)16-13(20)10-5-3-7-17(10)11(18)8-21/h9-10,21H,1-8,14H2,(H2,15,19)(H,16,20)/t9-,10-/m0/s1
InChIKeyGXEJQKBDCVCORC-UWVGGRQHSA-N
XLogP-0.99
TPSA118.52 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 5-0.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]-1-(2-sulfanylacetyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]-1-(2-sulfanylacetyl)pyrrolidine-2-carboxamide (CID 46882209) is (2S)-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]-1-(2-sulfanylacetyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]-1-(2-sulfanylacetyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]-1-(2-sulfanylacetyl)pyrrolidine-2-carboxamide is NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CS)C(N)=O.
What is the InChIKey of (2S)-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]-1-(2-sulfanylacetyl)pyrrolidine-2-carboxamide?
The InChIKey is GXEJQKBDCVCORC-UWVGGRQHSA-N. The full InChI is InChI=1S/C13H24N4O3S/c14-6-2-1-4-9(12(15)19)16-13(20)10-5-3-7-17(10)11(18)8-21/h9-10,21H,1-8,14H2,(H2,15,19)(H,16,20)/t9-,10-/m0/s1.
What are the key properties of (2S)-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]-1-(2-sulfanylacetyl)pyrrolidine-2-carboxamide?
(2S)-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]-1-(2-sulfanylacetyl)pyrrolidine-2-carboxamide has a molecular weight of 316.43 g/mol, XLogP of -0.99, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]-1-(2-sulfanylacetyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 46882209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).