(2S)-2,6-diamino-N-[(2S)-1-(2,3,4,5,6-pentadeuteriophenyl)propan-2-yl]hexanamide

C15H25N3O — CID 25207808

IUPAC(2S)-2,6-diamino-N-[(2S)-1-(2,3,4,5,6-pentadeuteriophenyl)propan-2-yl]hexanamide
SMILES[2H]c1c([2H])c([2H])c(C[C@H](C)NC(=O)[C@@H](N)CCCCN)c([2H])c1[2H]
InChIInChI=1S/C15H25N3O/c1-12(11-13-7-3-2-4-8-13)18-15(19)14(17)9-5-6-10-16/h2-4,7-8,12,14H,5-6,9-11,16-17H2,1H3,(H,18,19)/t12-,14-/m0/s1/i2D,3D,4D,7D,8D
InChIKeyVOBHXZCDAVEXEY-IIOPYDPLSA-N
MW268.42 g/mol
LogP1.19
Rot. Bonds8

About (2S)-2,6-diamino-N-[(2S)-1-(2,3,4,5,6-pentadeuteriophenyl)propan-2-yl]hexanamide

(2S)-2,6-diamino-N-[(2S)-1-(2,3,4,5,6-pentadeuteriophenyl)propan-2-yl]hexanamide (PubChem CID 25207808) has the molecular formula C15H25N3O and a molecular weight of 268.42 g/mol. Its IUPAC name is (2S)-2,6-diamino-N-[(2S)-1-(2,3,4,5,6-pentadeuteriophenyl)propan-2-yl]hexanamide.

Molecular Properties

Compound Name(2S)-2,6-diamino-N-[(2S)-1-(2,3,4,5,6-pentadeuteriophenyl)propan-2-yl]hexanamide
PubChem CID25207808
Molecular FormulaC15H25N3O
Molecular Weight268.42 g/mol
Exact Mass268.23
IUPAC Name(2S)-2,6-diamino-N-[(2S)-1-(2,3,4,5,6-pentadeuteriophenyl)propan-2-yl]hexanamide
SMILES[2H]c1c([2H])c([2H])c(C[C@H](C)NC(=O)[C@@H](N)CCCCN)c([2H])c1[2H]
InChIInChI=1S/C15H25N3O/c1-12(11-13-7-3-2-4-8-13)18-15(19)14(17)9-5-6-10-16/h2-4,7-8,12,14H,5-6,9-11,16-17H2,1H3,(H,18,19)/t12-,14-/m0/s1/i2D,3D,4D,7D,8D
InChIKeyVOBHXZCDAVEXEY-IIOPYDPLSA-N
XLogP1.19
TPSA81.14 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.42
LogP ≤ 51.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2,6-diamino-N-[(2S)-1-phenylpropan-2-yl]hexanamide;dihydrochloride
CID 76973395
(2S)-2,6-diamino-N-(1-phenylpropan-2-yl)hexanamide;methanesulfonic acid
CID 169442795
(2R)-2,6-diamino-N-[(2S)-1,1,1-trideuterio-3-phenylpropan-2-yl]hexanamide
CID 131709054
(2S)-2,6-diamino-N-[1-(2-hydroxyphenyl)propan-2-yl]hexanamide
CID 156568497
2,5-diaminopentanoic acid;2,5-diamino-N-(1-phenylpropan-2-yl)pentanamide;1-phenylpropan-2-amine
CID 159256589
(2S)-2,6-diamino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]hexanamide
CID 25142509
(2S)-2-[[(2R)-2,6-diaminohexanoyl]amino]propanoic acid
CID 54238921
(2S)-2-(2,6-diaminohexanoylamino)propanoic acid
CID 130447045
2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid
CID 18306634
[(2S)-6-amino-1-oxo-1-[[(2R)-1-phenylpropan-2-yl]amino]hexan-2-yl]azanium
CID 156803632
2-(2,6-diaminohexanoylamino)-4-methylpentanoic acid
CID 4682588
(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 145456573

Frequently Asked Questions

What is the IUPAC name of (2S)-2,6-diamino-N-[(2S)-1-(2,3,4,5,6-pentadeuteriophenyl)propan-2-yl]hexanamide?
The IUPAC name of (2S)-2,6-diamino-N-[(2S)-1-(2,3,4,5,6-pentadeuteriophenyl)propan-2-yl]hexanamide (CID 25207808) is (2S)-2,6-diamino-N-[(2S)-1-(2,3,4,5,6-pentadeuteriophenyl)propan-2-yl]hexanamide.
What is the SMILES notation for (2S)-2,6-diamino-N-[(2S)-1-(2,3,4,5,6-pentadeuteriophenyl)propan-2-yl]hexanamide?
The canonical SMILES for (2S)-2,6-diamino-N-[(2S)-1-(2,3,4,5,6-pentadeuteriophenyl)propan-2-yl]hexanamide is [2H]c1c([2H])c([2H])c(C[C@H](C)NC(=O)[C@@H](N)CCCCN)c([2H])c1[2H].
What is the InChIKey of (2S)-2,6-diamino-N-[(2S)-1-(2,3,4,5,6-pentadeuteriophenyl)propan-2-yl]hexanamide?
The InChIKey is VOBHXZCDAVEXEY-IIOPYDPLSA-N. The full InChI is InChI=1S/C15H25N3O/c1-12(11-13-7-3-2-4-8-13)18-15(19)14(17)9-5-6-10-16/h2-4,7-8,12,14H,5-6,9-11,16-17H2,1H3,(H,18,19)/t12-,14-/m0/s1/i2D,3D,4D,7D,8D.
What are the key properties of (2S)-2,6-diamino-N-[(2S)-1-(2,3,4,5,6-pentadeuteriophenyl)propan-2-yl]hexanamide?
(2S)-2,6-diamino-N-[(2S)-1-(2,3,4,5,6-pentadeuteriophenyl)propan-2-yl]hexanamide has a molecular weight of 268.42 g/mol, XLogP of 1.19, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,6-diamino-N-[(2S)-1-(2,3,4,5,6-pentadeuteriophenyl)propan-2-yl]hexanamide is sourced from PubChem (CID 25207808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).