(2S)-2,6-diamino-1-[(2S)-2-(2,2-dimethylpropanoyl)pyrrolidin-1-yl]hexan-1-one

C15H29N3O2 — CID 58344389

IUPAC(2S)-2,6-diamino-1-[(2S)-2-(2,2-dimethylpropanoyl)pyrrolidin-1-yl]hexan-1-one
SMILESCC(C)(C)C(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN
InChIInChI=1S/C15H29N3O2/c1-15(2,3)13(19)12-8-6-10-18(12)14(20)11(17)7-4-5-9-16/h11-12H,4-10,16-17H2,1-3H3/t11-,12-/m0/s1
InChIKeyQMUIRVCMRNNWPE-RYUDHWBXSA-N
MW283.42 g/mol
LogP1.05
Rot. Bonds6

About (2S)-2,6-diamino-1-[(2S)-2-(2,2-dimethylpropanoyl)pyrrolidin-1-yl]hexan-1-one

(2S)-2,6-diamino-1-[(2S)-2-(2,2-dimethylpropanoyl)pyrrolidin-1-yl]hexan-1-one (PubChem CID 58344389) has the molecular formula C15H29N3O2 and a molecular weight of 283.42 g/mol. Its IUPAC name is (2S)-2,6-diamino-1-[(2S)-2-(2,2-dimethylpropanoyl)pyrrolidin-1-yl]hexan-1-one.

Molecular Properties

Compound Name(2S)-2,6-diamino-1-[(2S)-2-(2,2-dimethylpropanoyl)pyrrolidin-1-yl]hexan-1-one
PubChem CID58344389
Molecular FormulaC15H29N3O2
Molecular Weight283.42 g/mol
Exact Mass283.23
IUPAC Name(2S)-2,6-diamino-1-[(2S)-2-(2,2-dimethylpropanoyl)pyrrolidin-1-yl]hexan-1-one
SMILESCC(C)(C)C(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN
InChIInChI=1S/C15H29N3O2/c1-15(2,3)13(19)12-8-6-10-18(12)14(20)11(17)7-4-5-9-16/h11-12H,4-10,16-17H2,1-3H3/t11-,12-/m0/s1
InChIKeyQMUIRVCMRNNWPE-RYUDHWBXSA-N
XLogP1.05
TPSA89.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.42
LogP ≤ 51.05
H-Bond Donors ≤ 52
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)-2,6-diamino-1-[(2S)-2-(2,2-dimethylpropanoyl)pyrrolidin-1-yl]hexan-1-one?
The IUPAC name of (2S)-2,6-diamino-1-[(2S)-2-(2,2-dimethylpropanoyl)pyrrolidin-1-yl]hexan-1-one (CID 58344389) is (2S)-2,6-diamino-1-[(2S)-2-(2,2-dimethylpropanoyl)pyrrolidin-1-yl]hexan-1-one.
What is the SMILES notation for (2S)-2,6-diamino-1-[(2S)-2-(2,2-dimethylpropanoyl)pyrrolidin-1-yl]hexan-1-one?
The canonical SMILES for (2S)-2,6-diamino-1-[(2S)-2-(2,2-dimethylpropanoyl)pyrrolidin-1-yl]hexan-1-one is CC(C)(C)C(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN.
What is the InChIKey of (2S)-2,6-diamino-1-[(2S)-2-(2,2-dimethylpropanoyl)pyrrolidin-1-yl]hexan-1-one?
The InChIKey is QMUIRVCMRNNWPE-RYUDHWBXSA-N. The full InChI is InChI=1S/C15H29N3O2/c1-15(2,3)13(19)12-8-6-10-18(12)14(20)11(17)7-4-5-9-16/h11-12H,4-10,16-17H2,1-3H3/t11-,12-/m0/s1.
What are the key properties of (2S)-2,6-diamino-1-[(2S)-2-(2,2-dimethylpropanoyl)pyrrolidin-1-yl]hexan-1-one?
(2S)-2,6-diamino-1-[(2S)-2-(2,2-dimethylpropanoyl)pyrrolidin-1-yl]hexan-1-one has a molecular weight of 283.42 g/mol, XLogP of 1.05, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,6-diamino-1-[(2S)-2-(2,2-dimethylpropanoyl)pyrrolidin-1-yl]hexan-1-one is sourced from PubChem (CID 58344389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).