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

C20H33N5O6 — CID 25156490

IUPAC2-amino-6-(diaminomethylideneamino)-N-(1-phenylpropan-2-yl)hexanamide;2-hydroxybutanedioic acid
SMILESCC(Cc1ccccc1)NC(=O)C(N)CCCCN=C(N)N.O=C(O)CC(O)C(=O)O
InChIInChI=1S/C16H27N5O.C4H6O5/c1-12(11-13-7-3-2-4-8-13)21-15(22)14(17)9-5-6-10-20-16(18)19;5-2(4(8)9)1-3(6)7/h2-4,7-8,12,14H,5-6,9-11,17H2,1H3,(H,21,22)(H4,18,19,20);2,5H,1H2,(H,6,7)(H,8,9)
InChIKeyPFIXJWCLTWVWLM-UHFFFAOYSA-N
MW439.51 g/mol
LogP-0.59
Rot. Bonds12

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

2-amino-6-(diaminomethylideneamino)-N-(1-phenylpropan-2-yl)hexanamide;2-hydroxybutanedioic acid (PubChem CID 25156490) has the molecular formula C20H33N5O6 and a molecular weight of 439.51 g/mol. Its IUPAC name is 2-amino-6-(diaminomethylideneamino)-N-(1-phenylpropan-2-yl)hexanamide;2-hydroxybutanedioic acid.

Molecular Properties

Compound Name2-amino-6-(diaminomethylideneamino)-N-(1-phenylpropan-2-yl)hexanamide;2-hydroxybutanedioic acid
PubChem CID25156490
Molecular FormulaC20H33N5O6
Molecular Weight439.51 g/mol
Exact Mass439.24
IUPAC Name2-amino-6-(diaminomethylideneamino)-N-(1-phenylpropan-2-yl)hexanamide;2-hydroxybutanedioic acid
SMILESCC(Cc1ccccc1)NC(=O)C(N)CCCCN=C(N)N.O=C(O)CC(O)C(=O)O
InChIInChI=1S/C16H27N5O.C4H6O5/c1-12(11-13-7-3-2-4-8-13)21-15(22)14(17)9-5-6-10-20-16(18)19;5-2(4(8)9)1-3(6)7/h2-4,7-8,12,14H,5-6,9-11,17H2,1H3,(H,21,22)(H4,18,19,20);2,5H,1H2,(H,6,7)(H,8,9)
InChIKeyPFIXJWCLTWVWLM-UHFFFAOYSA-N
XLogP-0.59
TPSA214.35 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.51
LogP ≤ 5-0.59
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

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;benzoic acid
CID 25156493
2-amino-6-(diaminomethylideneamino)-N-[1-(4-methoxyphenyl)propan-2-yl]hexanamide
CID 59582141
(2S)-2-[[(2R)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid
CID 6427031
(2S)-2,6-diamino-N-[(2S)-1-phenylpropan-2-yl]hexanamide;dihydrochloride
CID 76973395
2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-carboxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 18245739
2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid
CID 18246058
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
4-amino-5-oxo-5-(1-phenylpropan-2-ylamino)pentanoic acid
CID 64890331
2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 18241128

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-(diaminomethylideneamino)-N-(1-phenylpropan-2-yl)hexanamide;2-hydroxybutanedioic acid?
The IUPAC name of 2-amino-6-(diaminomethylideneamino)-N-(1-phenylpropan-2-yl)hexanamide;2-hydroxybutanedioic acid (CID 25156490) is 2-amino-6-(diaminomethylideneamino)-N-(1-phenylpropan-2-yl)hexanamide;2-hydroxybutanedioic acid.
What is the SMILES notation for 2-amino-6-(diaminomethylideneamino)-N-(1-phenylpropan-2-yl)hexanamide;2-hydroxybutanedioic acid?
The canonical SMILES for 2-amino-6-(diaminomethylideneamino)-N-(1-phenylpropan-2-yl)hexanamide;2-hydroxybutanedioic acid is CC(Cc1ccccc1)NC(=O)C(N)CCCCN=C(N)N.O=C(O)CC(O)C(=O)O.
What is the InChIKey of 2-amino-6-(diaminomethylideneamino)-N-(1-phenylpropan-2-yl)hexanamide;2-hydroxybutanedioic acid?
The InChIKey is PFIXJWCLTWVWLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5O.C4H6O5/c1-12(11-13-7-3-2-4-8-13)21-15(22)14(17)9-5-6-10-20-16(18)19;5-2(4(8)9)1-3(6)7/h2-4,7-8,12,14H,5-6,9-11,17H2,1H3,(H,21,22)(H4,18,19,20);2,5H,1H2,(H,6,7)(H,8,9).
What are the key properties of 2-amino-6-(diaminomethylideneamino)-N-(1-phenylpropan-2-yl)hexanamide;2-hydroxybutanedioic acid?
2-amino-6-(diaminomethylideneamino)-N-(1-phenylpropan-2-yl)hexanamide;2-hydroxybutanedioic acid has a molecular weight of 439.51 g/mol, XLogP of -0.59, 12 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-(diaminomethylideneamino)-N-(1-phenylpropan-2-yl)hexanamide;2-hydroxybutanedioic acid is sourced from PubChem (CID 25156490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).