2-amino-6-(methylamino)-N-(3-oxo-1-phenylbutan-2-yl)hexanamide

C17H27N3O2 — CID 177226599

IUPAC2-amino-6-(methylamino)-N-(3-oxo-1-phenylbutan-2-yl)hexanamide
SMILESCNCCCCC(N)C(=O)NC(Cc1ccccc1)C(C)=O
InChIInChI=1S/C17H27N3O2/c1-13(21)16(12-14-8-4-3-5-9-14)20-17(22)15(18)10-6-7-11-19-2/h3-5,8-9,15-16,19H,6-7,10-12,18H2,1-2H3,(H,20,22)
InChIKeyFREYFHHCDIFVLQ-UHFFFAOYSA-N
MW305.42 g/mol
LogP1.02
Rot. Bonds10

About 2-amino-6-(methylamino)-N-(3-oxo-1-phenylbutan-2-yl)hexanamide

2-amino-6-(methylamino)-N-(3-oxo-1-phenylbutan-2-yl)hexanamide (PubChem CID 177226599) has the molecular formula C17H27N3O2 and a molecular weight of 305.42 g/mol. Its IUPAC name is 2-amino-6-(methylamino)-N-(3-oxo-1-phenylbutan-2-yl)hexanamide.

Molecular Properties

Compound Name2-amino-6-(methylamino)-N-(3-oxo-1-phenylbutan-2-yl)hexanamide
PubChem CID177226599
Molecular FormulaC17H27N3O2
Molecular Weight305.42 g/mol
Exact Mass305.21
IUPAC Name2-amino-6-(methylamino)-N-(3-oxo-1-phenylbutan-2-yl)hexanamide
SMILESCNCCCCC(N)C(=O)NC(Cc1ccccc1)C(C)=O
InChIInChI=1S/C17H27N3O2/c1-13(21)16(12-14-8-4-3-5-9-14)20-17(22)15(18)10-6-7-11-19-2/h3-5,8-9,15-16,19H,6-7,10-12,18H2,1-2H3,(H,20,22)
InChIKeyFREYFHHCDIFVLQ-UHFFFAOYSA-N
XLogP1.02
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-amino-N-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide
CID 11059230
(2R)-2-amino-N-[(2S)-1-[2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]ethylamino]-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide
CID 10841941
2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]propanoic acid
CID 18222554
benzyl N-[5-amino-6-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-6-oxohexyl]carbamate
CID 123583612
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
CID 9209271
methyl (2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 10663892
2-amino-N-(1-amino-1-oxo-3-phenylpropan-2-yl)-3-phenylpropanamide
CID 3511221
methyl (2S)-2-[[(2R)-2-amino-4-phenylbutanoyl]amino]-3-phenylpropanoate
CID 10807081
(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoic acid
CID 145456751
2-[[2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 18307663
(2R)-2-amino-N-[(2S)-1-[[(3S)-6-(diaminomethylideneamino)-2-oxohexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide
CID 5288104
2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 7408579

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-(methylamino)-N-(3-oxo-1-phenylbutan-2-yl)hexanamide?
The IUPAC name of 2-amino-6-(methylamino)-N-(3-oxo-1-phenylbutan-2-yl)hexanamide (CID 177226599) is 2-amino-6-(methylamino)-N-(3-oxo-1-phenylbutan-2-yl)hexanamide.
What is the SMILES notation for 2-amino-6-(methylamino)-N-(3-oxo-1-phenylbutan-2-yl)hexanamide?
The canonical SMILES for 2-amino-6-(methylamino)-N-(3-oxo-1-phenylbutan-2-yl)hexanamide is CNCCCCC(N)C(=O)NC(Cc1ccccc1)C(C)=O.
What is the InChIKey of 2-amino-6-(methylamino)-N-(3-oxo-1-phenylbutan-2-yl)hexanamide?
The InChIKey is FREYFHHCDIFVLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O2/c1-13(21)16(12-14-8-4-3-5-9-14)20-17(22)15(18)10-6-7-11-19-2/h3-5,8-9,15-16,19H,6-7,10-12,18H2,1-2H3,(H,20,22).
What are the key properties of 2-amino-6-(methylamino)-N-(3-oxo-1-phenylbutan-2-yl)hexanamide?
2-amino-6-(methylamino)-N-(3-oxo-1-phenylbutan-2-yl)hexanamide has a molecular weight of 305.42 g/mol, XLogP of 1.02, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-(methylamino)-N-(3-oxo-1-phenylbutan-2-yl)hexanamide is sourced from PubChem (CID 177226599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).