2-amino-6-(diaminomethylideneamino)-N-(1-phenylpropan-2-yl)hexanamide;benzoic acid

C23H33N5O3 — CID 25156493

IUPAC2-amino-6-(diaminomethylideneamino)-N-(1-phenylpropan-2-yl)hexanamide;benzoic acid
SMILESCC(Cc1ccccc1)NC(=O)C(N)CCCCN=C(N)N.O=C(O)c1ccccc1
InChIInChI=1S/C16H27N5O.C7H6O2/c1-12(11-13-7-3-2-4-8-13)21-15(22)14(17)9-5-6-10-20-16(18)19;8-7(9)6-4-2-1-3-5-6/h2-4,7-8,12,14H,5-6,9-11,17H2,1H3,(H,21,22)(H4,18,19,20);1-5H,(H,8,9)
InChIKeyLWLOPBIQWKPKPX-UHFFFAOYSA-N
MW427.55 g/mol
LogP1.89
Rot. Bonds10

About 2-amino-6-(diaminomethylideneamino)-N-(1-phenylpropan-2-yl)hexanamide;benzoic acid

2-amino-6-(diaminomethylideneamino)-N-(1-phenylpropan-2-yl)hexanamide;benzoic acid (PubChem CID 25156493) has the molecular formula C23H33N5O3 and a molecular weight of 427.55 g/mol. Its IUPAC name is 2-amino-6-(diaminomethylideneamino)-N-(1-phenylpropan-2-yl)hexanamide;benzoic acid.

Molecular Properties

Compound Name2-amino-6-(diaminomethylideneamino)-N-(1-phenylpropan-2-yl)hexanamide;benzoic acid
PubChem CID25156493
Molecular FormulaC23H33N5O3
Molecular Weight427.55 g/mol
Exact Mass427.26
IUPAC Name2-amino-6-(diaminomethylideneamino)-N-(1-phenylpropan-2-yl)hexanamide;benzoic acid
SMILESCC(Cc1ccccc1)NC(=O)C(N)CCCCN=C(N)N.O=C(O)c1ccccc1
InChIInChI=1S/C16H27N5O.C7H6O2/c1-12(11-13-7-3-2-4-8-13)21-15(22)14(17)9-5-6-10-20-16(18)19;8-7(9)6-4-2-1-3-5-6/h2-4,7-8,12,14H,5-6,9-11,17H2,1H3,(H,21,22)(H4,18,19,20);1-5H,(H,8,9)
InChIKeyLWLOPBIQWKPKPX-UHFFFAOYSA-N
XLogP1.89
TPSA156.82 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 51.89
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-amino-6-(diaminomethylideneamino)-N-(1-phenylpropan-2-yl)hexanamide;oxalic acid
CID 25156206
2-amino-6-(diaminomethylideneamino)-N-(1-phenylpropan-2-yl)hexanamide;2-hydroxybutanedioic acid
CID 25156490
2-amino-6-(diaminomethylideneamino)-N-[1-(4-methoxyphenyl)propan-2-yl]hexanamide
CID 59582141
(2S)-2,6-diamino-N-[(2S)-1-phenylpropan-2-yl]hexanamide;dihydrochloride
CID 76973395
(2S)-2-[[(2R)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid
CID 6427031
(2S)-2,6-diamino-N-(1-phenylpropan-2-yl)hexanamide;methanesulfonic acid
CID 169442795
2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 18218849
2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid
CID 18245955
(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 10205893
2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 18241128
2-[[2-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 18240779
4-amino-5-oxo-5-(1-phenylpropan-2-ylamino)pentanoic acid
CID 64890331

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-(diaminomethylideneamino)-N-(1-phenylpropan-2-yl)hexanamide;benzoic acid?
The IUPAC name of 2-amino-6-(diaminomethylideneamino)-N-(1-phenylpropan-2-yl)hexanamide;benzoic acid (CID 25156493) is 2-amino-6-(diaminomethylideneamino)-N-(1-phenylpropan-2-yl)hexanamide;benzoic acid.
What is the SMILES notation for 2-amino-6-(diaminomethylideneamino)-N-(1-phenylpropan-2-yl)hexanamide;benzoic acid?
The canonical SMILES for 2-amino-6-(diaminomethylideneamino)-N-(1-phenylpropan-2-yl)hexanamide;benzoic acid is CC(Cc1ccccc1)NC(=O)C(N)CCCCN=C(N)N.O=C(O)c1ccccc1.
What is the InChIKey of 2-amino-6-(diaminomethylideneamino)-N-(1-phenylpropan-2-yl)hexanamide;benzoic acid?
The InChIKey is LWLOPBIQWKPKPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5O.C7H6O2/c1-12(11-13-7-3-2-4-8-13)21-15(22)14(17)9-5-6-10-20-16(18)19;8-7(9)6-4-2-1-3-5-6/h2-4,7-8,12,14H,5-6,9-11,17H2,1H3,(H,21,22)(H4,18,19,20);1-5H,(H,8,9).
What are the key properties of 2-amino-6-(diaminomethylideneamino)-N-(1-phenylpropan-2-yl)hexanamide;benzoic acid?
2-amino-6-(diaminomethylideneamino)-N-(1-phenylpropan-2-yl)hexanamide;benzoic acid has a molecular weight of 427.55 g/mol, XLogP of 1.89, 10 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-(diaminomethylideneamino)-N-(1-phenylpropan-2-yl)hexanamide;benzoic acid is sourced from PubChem (CID 25156493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).