5-(diaminomethylideneamino)-2-[2-[N-[(2,3-dimethylphenyl)iminocarbamoyl]anilino]propanoylamino]pentanoic acid

C24H31N7O4 — CID 69200485

IUPAC5-(diaminomethylideneamino)-2-[2-[N-[(2,3-dimethylphenyl)iminocarbamoyl]anilino]propanoylamino]pentanoic acid
SMILESCc1cccc(/N=N/C(=O)N(c2ccccc2)C(C)C(=O)NC(CCCN=C(N)N)C(=O)O)c1C
InChIInChI=1S/C24H31N7O4/c1-15-9-7-12-19(16(15)2)29-30-24(35)31(18-10-5-4-6-11-18)17(3)21(32)28-20(22(33)34)13-8-14-27-23(25)26/h4-7,9-12,17,20H,8,13-14H2,1-3H3,(H,28,32)(H,33,34)(H4,25,26,27)/b30-29+
InChIKeyLIGRAHREHHCJLQ-QVIHXGFCSA-N
MW481.56 g/mol
LogP3.03
Rot. Bonds10

About 5-(diaminomethylideneamino)-2-[2-[N-[(2,3-dimethylphenyl)iminocarbamoyl]anilino]propanoylamino]pentanoic acid

5-(diaminomethylideneamino)-2-[2-[N-[(2,3-dimethylphenyl)iminocarbamoyl]anilino]propanoylamino]pentanoic acid (PubChem CID 69200485) has the molecular formula C24H31N7O4 and a molecular weight of 481.56 g/mol. Its IUPAC name is 5-(diaminomethylideneamino)-2-[2-[N-[(2,3-dimethylphenyl)iminocarbamoyl]anilino]propanoylamino]pentanoic acid.

Molecular Properties

Compound Name5-(diaminomethylideneamino)-2-[2-[N-[(2,3-dimethylphenyl)iminocarbamoyl]anilino]propanoylamino]pentanoic acid
PubChem CID69200485
Molecular FormulaC24H31N7O4
Molecular Weight481.56 g/mol
Exact Mass481.24
IUPAC Name5-(diaminomethylideneamino)-2-[2-[N-[(2,3-dimethylphenyl)iminocarbamoyl]anilino]propanoylamino]pentanoic acid
SMILESCc1cccc(/N=N/C(=O)N(c2ccccc2)C(C)C(=O)NC(CCCN=C(N)N)C(=O)O)c1C
InChIInChI=1S/C24H31N7O4/c1-15-9-7-12-19(16(15)2)29-30-24(35)31(18-10-5-4-6-11-18)17(3)21(32)28-20(22(33)34)13-8-14-27-23(25)26/h4-7,9-12,17,20H,8,13-14H2,1-3H3,(H,28,32)(H,33,34)(H4,25,26,27)/b30-29+
InChIKeyLIGRAHREHHCJLQ-QVIHXGFCSA-N
XLogP3.03
TPSA175.83 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.56
LogP ≤ 53.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

5-(diaminomethylideneamino)-2-[2-[N-(pyrrolidine-2-carbonyl)anilino]propanoylamino]pentanoic acid
CID 23184423
2-[2-(N-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]anilino)propanoylamino]-5-(diaminomethylideneamino)pentanoic acid
CID 174496325
(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]pentanoic acid
CID 10359590
(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 14513775
(2S)-2-[[(2S)-2-benzamido-5-(diaminomethylideneamino)(113C)pentanoyl]amino]propanoic acid
CID 67030984
2-[[2-(diacetylamino)-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 70564251
2-[2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoic acid
CID 18237739
(2S)-5-(diaminomethylideneamino)-2-(phenoxycarbonylamino)pentanoic acid
CID 146472259
2-[2-[(2-amino-3-phenylpropanoyl)amino]propanoylamino]-5-(diaminomethylideneamino)pentanoic acid
CID 4556905
(2S)-2-[[(2S)-2-(N-[(2R)-2-aminopropanoyl]anilino)propanoyl]amino]-5-(carbamoylamino)pentanoic acid
CID 142697480
(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-(ethylamino)-3-phenylpropanoyl]amino]pentanoic acid
CID 11725379
5-(diaminomethylideneamino)-2-(3-phenylpropanoylamino)pentanoic acid
CID 142026144

Frequently Asked Questions

What is the IUPAC name of 5-(diaminomethylideneamino)-2-[2-[N-[(2,3-dimethylphenyl)iminocarbamoyl]anilino]propanoylamino]pentanoic acid?
The IUPAC name of 5-(diaminomethylideneamino)-2-[2-[N-[(2,3-dimethylphenyl)iminocarbamoyl]anilino]propanoylamino]pentanoic acid (CID 69200485) is 5-(diaminomethylideneamino)-2-[2-[N-[(2,3-dimethylphenyl)iminocarbamoyl]anilino]propanoylamino]pentanoic acid.
What is the SMILES notation for 5-(diaminomethylideneamino)-2-[2-[N-[(2,3-dimethylphenyl)iminocarbamoyl]anilino]propanoylamino]pentanoic acid?
The canonical SMILES for 5-(diaminomethylideneamino)-2-[2-[N-[(2,3-dimethylphenyl)iminocarbamoyl]anilino]propanoylamino]pentanoic acid is Cc1cccc(/N=N/C(=O)N(c2ccccc2)C(C)C(=O)NC(CCCN=C(N)N)C(=O)O)c1C.
What is the InChIKey of 5-(diaminomethylideneamino)-2-[2-[N-[(2,3-dimethylphenyl)iminocarbamoyl]anilino]propanoylamino]pentanoic acid?
The InChIKey is LIGRAHREHHCJLQ-QVIHXGFCSA-N. The full InChI is InChI=1S/C24H31N7O4/c1-15-9-7-12-19(16(15)2)29-30-24(35)31(18-10-5-4-6-11-18)17(3)21(32)28-20(22(33)34)13-8-14-27-23(25)26/h4-7,9-12,17,20H,8,13-14H2,1-3H3,(H,28,32)(H,33,34)(H4,25,26,27)/b30-29+.
What are the key properties of 5-(diaminomethylideneamino)-2-[2-[N-[(2,3-dimethylphenyl)iminocarbamoyl]anilino]propanoylamino]pentanoic acid?
5-(diaminomethylideneamino)-2-[2-[N-[(2,3-dimethylphenyl)iminocarbamoyl]anilino]propanoylamino]pentanoic acid has a molecular weight of 481.56 g/mol, XLogP of 3.03, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(diaminomethylideneamino)-2-[2-[N-[(2,3-dimethylphenyl)iminocarbamoyl]anilino]propanoylamino]pentanoic acid is sourced from PubChem (CID 69200485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).