6-amino-2-(methylsulfanylamino)-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]hexanamide

C19H32N4O2S — CID 166867001

IUPAC6-amino-2-(methylsulfanylamino)-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]hexanamide
SMILESCSNC(CCCCN)C(=O)NC(Cc1ccccc1)C(=O)NC(C)C
InChIInChI=1S/C19H32N4O2S/c1-14(2)21-19(25)17(13-15-9-5-4-6-10-15)22-18(24)16(23-26-3)11-7-8-12-20/h4-6,9-10,14,16-17,23H,7-8,11-13,20H2,1-3H3,(H,21,25)(H,22,24)
InChIKeyAQXVWGZYWWMJSL-UHFFFAOYSA-N
MW380.56 g/mol
LogP1.60
Rot. Bonds12

About 6-amino-2-(methylsulfanylamino)-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]hexanamide

6-amino-2-(methylsulfanylamino)-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]hexanamide (PubChem CID 166867001) has the molecular formula C19H32N4O2S and a molecular weight of 380.56 g/mol. Its IUPAC name is 6-amino-2-(methylsulfanylamino)-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]hexanamide.

Molecular Properties

Compound Name6-amino-2-(methylsulfanylamino)-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]hexanamide
PubChem CID166867001
Molecular FormulaC19H32N4O2S
Molecular Weight380.56 g/mol
Exact Mass380.22
IUPAC Name6-amino-2-(methylsulfanylamino)-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]hexanamide
SMILESCSNC(CCCCN)C(=O)NC(Cc1ccccc1)C(=O)NC(C)C
InChIInChI=1S/C19H32N4O2S/c1-14(2)21-19(25)17(13-15-9-5-4-6-10-15)22-18(24)16(23-26-3)11-7-8-12-20/h4-6,9-10,14,16-17,23H,7-8,11-13,20H2,1-3H3,(H,21,25)(H,22,24)
InChIKeyAQXVWGZYWWMJSL-UHFFFAOYSA-N
XLogP1.60
TPSA96.25 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.56
LogP ≤ 51.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-amino-2-(methylsulfanylamino)-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]hexanamide with MolForge

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Related Compounds

(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
CID 3036472
2-[(2-acetamido-3-phenylpropanoyl)amino]-6-aminohexanamide
CID 23276388
2-[[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18237211
2-[[6-amino-2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18237967
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
CID 9209271
2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]propanoic acid
CID 18222554
2-[[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 18237209
N-(7-amino-1-fluoro-2-oxoheptan-3-yl)-2-(2-aminopropanoylamino)-3-phenylpropanamide;dihydrochloride
CID 131865494
6-amino-2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoic acid
CID 18750538
(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]-6-aminohexanoic acid
CID 11123224
N-(7-amino-1-methylsulfanyl-2-oxoheptan-3-yl)-2-(tert-butylamino)-3-phenylpropanamide
CID 166838016
2-[[6-amino-2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]hexanoyl]amino]-3-hydroxybutanoic acid
CID 18237971

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-(methylsulfanylamino)-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]hexanamide?
The IUPAC name of 6-amino-2-(methylsulfanylamino)-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]hexanamide (CID 166867001) is 6-amino-2-(methylsulfanylamino)-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]hexanamide.
What is the SMILES notation for 6-amino-2-(methylsulfanylamino)-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]hexanamide?
The canonical SMILES for 6-amino-2-(methylsulfanylamino)-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]hexanamide is CSNC(CCCCN)C(=O)NC(Cc1ccccc1)C(=O)NC(C)C.
What is the InChIKey of 6-amino-2-(methylsulfanylamino)-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]hexanamide?
The InChIKey is AQXVWGZYWWMJSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O2S/c1-14(2)21-19(25)17(13-15-9-5-4-6-10-15)22-18(24)16(23-26-3)11-7-8-12-20/h4-6,9-10,14,16-17,23H,7-8,11-13,20H2,1-3H3,(H,21,25)(H,22,24).
What are the key properties of 6-amino-2-(methylsulfanylamino)-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]hexanamide?
6-amino-2-(methylsulfanylamino)-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]hexanamide has a molecular weight of 380.56 g/mol, XLogP of 1.60, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-(methylsulfanylamino)-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]hexanamide is sourced from PubChem (CID 166867001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).