(2S)-2,6-diamino-N-[(2S)-4-methyl-1-oxopentan-2-yl]hexanamide

C12H25N3O2 — CID 54330338

IUPAC(2S)-2,6-diamino-N-[(2S)-4-methyl-1-oxopentan-2-yl]hexanamide
SMILESCC(C)C[C@@H](C=O)NC(=O)[C@@H](N)CCCCN
InChIInChI=1S/C12H25N3O2/c1-9(2)7-10(8-16)15-12(17)11(14)5-3-4-6-13/h8-11H,3-7,13-14H2,1-2H3,(H,15,17)/t10-,11-/m0/s1
InChIKeyNCNODWFQNHILAK-QWRGUYRKSA-N
MW243.35 g/mol
LogP0.17
Rot. Bonds9

About (2S)-2,6-diamino-N-[(2S)-4-methyl-1-oxopentan-2-yl]hexanamide

(2S)-2,6-diamino-N-[(2S)-4-methyl-1-oxopentan-2-yl]hexanamide (PubChem CID 54330338) has the molecular formula C12H25N3O2 and a molecular weight of 243.35 g/mol. Its IUPAC name is (2S)-2,6-diamino-N-[(2S)-4-methyl-1-oxopentan-2-yl]hexanamide.

Molecular Properties

Compound Name(2S)-2,6-diamino-N-[(2S)-4-methyl-1-oxopentan-2-yl]hexanamide
PubChem CID54330338
Molecular FormulaC12H25N3O2
Molecular Weight243.35 g/mol
Exact Mass243.19
IUPAC Name(2S)-2,6-diamino-N-[(2S)-4-methyl-1-oxopentan-2-yl]hexanamide
SMILESCC(C)C[C@@H](C=O)NC(=O)[C@@H](N)CCCCN
InChIInChI=1S/C12H25N3O2/c1-9(2)7-10(8-16)15-12(17)11(14)5-3-4-6-13/h8-11H,3-7,13-14H2,1-2H3,(H,15,17)/t10-,11-/m0/s1
InChIKeyNCNODWFQNHILAK-QWRGUYRKSA-N
XLogP0.17
TPSA98.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 50.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,6-diamino-N-(5-amino-1-oxopentan-2-yl)hexanamide
CID 123833893
(2R)-2-amino-4-methyl-N-[(2S)-4-methyl-1-oxopentan-2-yl]pentanamide
CID 175421037
(4S)-4-[[(2S)-2,6-diaminohexanoyl]amino]-5-oxopentanoic acid
CID 54125890
(2S)-2,6-diamino-N-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]pentan-2-yl]amino]-1-oxopentan-2-yl]hexanamide
CID 16750072
(2R)-2,3-diamino-N-[(2S)-6-amino-1-oxohexan-2-yl]propanamide
CID 87430272
acetic acid;(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-methylpentanoic acid
CID 56845970
2-(2,6-diaminohexanoylamino)-4-methylpentanoic acid
CID 4682588
2-amino-N-(4-methyl-1-oxopentan-2-yl)propanamide
CID 22169553
[(1R)-1-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutyl]boronic acid
CID 74765716
(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid
CID 86277914
2-amino-4-methyl-N-(1-oxo-3-sulfanylpropan-2-yl)pentanamide
CID 173010831
6-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid
CID 18306476

Frequently Asked Questions

What is the IUPAC name of (2S)-2,6-diamino-N-[(2S)-4-methyl-1-oxopentan-2-yl]hexanamide?
The IUPAC name of (2S)-2,6-diamino-N-[(2S)-4-methyl-1-oxopentan-2-yl]hexanamide (CID 54330338) is (2S)-2,6-diamino-N-[(2S)-4-methyl-1-oxopentan-2-yl]hexanamide.
What is the SMILES notation for (2S)-2,6-diamino-N-[(2S)-4-methyl-1-oxopentan-2-yl]hexanamide?
The canonical SMILES for (2S)-2,6-diamino-N-[(2S)-4-methyl-1-oxopentan-2-yl]hexanamide is CC(C)C[C@@H](C=O)NC(=O)[C@@H](N)CCCCN.
What is the InChIKey of (2S)-2,6-diamino-N-[(2S)-4-methyl-1-oxopentan-2-yl]hexanamide?
The InChIKey is NCNODWFQNHILAK-QWRGUYRKSA-N. The full InChI is InChI=1S/C12H25N3O2/c1-9(2)7-10(8-16)15-12(17)11(14)5-3-4-6-13/h8-11H,3-7,13-14H2,1-2H3,(H,15,17)/t10-,11-/m0/s1.
What are the key properties of (2S)-2,6-diamino-N-[(2S)-4-methyl-1-oxopentan-2-yl]hexanamide?
(2S)-2,6-diamino-N-[(2S)-4-methyl-1-oxopentan-2-yl]hexanamide has a molecular weight of 243.35 g/mol, XLogP of 0.17, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,6-diamino-N-[(2S)-4-methyl-1-oxopentan-2-yl]hexanamide is sourced from PubChem (CID 54330338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).