2-[(2-amino-3-phenylpropanoyl)amino]-N-[5-(diaminomethylideneamino)-1-(2-methylphenyl)-1-oxopentan-2-yl]-3-methylbutanamide

C27H38N6O3 — CID 22706890

IUPAC2-[(2-amino-3-phenylpropanoyl)amino]-N-[5-(diaminomethylideneamino)-1-(2-methylphenyl)-1-oxopentan-2-yl]-3-methylbutanamide
SMILESCc1ccccc1C(=O)C(CCCN=C(N)N)NC(=O)C(NC(=O)C(N)Cc1ccccc1)C(C)C
InChIInChI=1S/C27H38N6O3/c1-17(2)23(33-25(35)21(28)16-19-11-5-4-6-12-19)26(36)32-22(14-9-15-31-27(29)30)24(34)20-13-8-7-10-18(20)3/h4-8,10-13,17,21-23H,9,14-16,28H2,1-3H3,(H,32,36)(H,33,35)(H4,29,30,31)
InChIKeyJZARJJXRDMPLRS-UHFFFAOYSA-N
MW494.64 g/mol
LogP1.43
Rot. Bonds13

About 2-[(2-amino-3-phenylpropanoyl)amino]-N-[5-(diaminomethylideneamino)-1-(2-methylphenyl)-1-oxopentan-2-yl]-3-methylbutanamide

2-[(2-amino-3-phenylpropanoyl)amino]-N-[5-(diaminomethylideneamino)-1-(2-methylphenyl)-1-oxopentan-2-yl]-3-methylbutanamide (PubChem CID 22706890) has the molecular formula C27H38N6O3 and a molecular weight of 494.64 g/mol. Its IUPAC name is 2-[(2-amino-3-phenylpropanoyl)amino]-N-[5-(diaminomethylideneamino)-1-(2-methylphenyl)-1-oxopentan-2-yl]-3-methylbutanamide.

Molecular Properties

Compound Name2-[(2-amino-3-phenylpropanoyl)amino]-N-[5-(diaminomethylideneamino)-1-(2-methylphenyl)-1-oxopentan-2-yl]-3-methylbutanamide
PubChem CID22706890
Molecular FormulaC27H38N6O3
Molecular Weight494.64 g/mol
Exact Mass494.30
IUPAC Name2-[(2-amino-3-phenylpropanoyl)amino]-N-[5-(diaminomethylideneamino)-1-(2-methylphenyl)-1-oxopentan-2-yl]-3-methylbutanamide
SMILESCc1ccccc1C(=O)C(CCCN=C(N)N)NC(=O)C(NC(=O)C(N)Cc1ccccc1)C(C)C
InChIInChI=1S/C27H38N6O3/c1-17(2)23(33-25(35)21(28)16-19-11-5-4-6-12-19)26(36)32-22(14-9-15-31-27(29)30)24(34)20-13-8-7-10-18(20)3/h4-8,10-13,17,21-23H,9,14-16,28H2,1-3H3,(H,32,36)(H,33,35)(H4,29,30,31)
InChIKeyJZARJJXRDMPLRS-UHFFFAOYSA-N
XLogP1.43
TPSA165.69 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.64
LogP ≤ 51.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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

methyl (2R)-2-[[(2R)-2-[(2-amino-3-phenylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoate
CID 42648992
2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 18260053
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoic acid
CID 11433790
5-(diaminomethylideneamino)-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]pentanoic acid
CID 22657643
(2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanamide
CID 21121492
2-[[2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoic acid
CID 18240157
2-[[5-(diaminomethylideneamino)-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylbutanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid
CID 18484387
2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid
CID 18245955
2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid
CID 18246058
(3S)-3-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 25088307
2-[2-[(2-amino-3-phenylpropanoyl)amino]propanoylamino]-5-(diaminomethylideneamino)pentanoic acid
CID 4556905
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoic acid
CID 102233535

Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-3-phenylpropanoyl)amino]-N-[5-(diaminomethylideneamino)-1-(2-methylphenyl)-1-oxopentan-2-yl]-3-methylbutanamide?
The IUPAC name of 2-[(2-amino-3-phenylpropanoyl)amino]-N-[5-(diaminomethylideneamino)-1-(2-methylphenyl)-1-oxopentan-2-yl]-3-methylbutanamide (CID 22706890) is 2-[(2-amino-3-phenylpropanoyl)amino]-N-[5-(diaminomethylideneamino)-1-(2-methylphenyl)-1-oxopentan-2-yl]-3-methylbutanamide.
What is the SMILES notation for 2-[(2-amino-3-phenylpropanoyl)amino]-N-[5-(diaminomethylideneamino)-1-(2-methylphenyl)-1-oxopentan-2-yl]-3-methylbutanamide?
The canonical SMILES for 2-[(2-amino-3-phenylpropanoyl)amino]-N-[5-(diaminomethylideneamino)-1-(2-methylphenyl)-1-oxopentan-2-yl]-3-methylbutanamide is Cc1ccccc1C(=O)C(CCCN=C(N)N)NC(=O)C(NC(=O)C(N)Cc1ccccc1)C(C)C.
What is the InChIKey of 2-[(2-amino-3-phenylpropanoyl)amino]-N-[5-(diaminomethylideneamino)-1-(2-methylphenyl)-1-oxopentan-2-yl]-3-methylbutanamide?
The InChIKey is JZARJJXRDMPLRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N6O3/c1-17(2)23(33-25(35)21(28)16-19-11-5-4-6-12-19)26(36)32-22(14-9-15-31-27(29)30)24(34)20-13-8-7-10-18(20)3/h4-8,10-13,17,21-23H,9,14-16,28H2,1-3H3,(H,32,36)(H,33,35)(H4,29,30,31).
What are the key properties of 2-[(2-amino-3-phenylpropanoyl)amino]-N-[5-(diaminomethylideneamino)-1-(2-methylphenyl)-1-oxopentan-2-yl]-3-methylbutanamide?
2-[(2-amino-3-phenylpropanoyl)amino]-N-[5-(diaminomethylideneamino)-1-(2-methylphenyl)-1-oxopentan-2-yl]-3-methylbutanamide has a molecular weight of 494.64 g/mol, XLogP of 1.43, 13 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-3-phenylpropanoyl)amino]-N-[5-(diaminomethylideneamino)-1-(2-methylphenyl)-1-oxopentan-2-yl]-3-methylbutanamide is sourced from PubChem (CID 22706890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).