4-amino-2-(3-carbamimidoylphenyl)-2-[[3-methyl-4-(pyrrolidine-1-carbonyl)benzoyl]amino]-4-oxobutanoic acid

C24H27N5O5 — CID 173259033

IUPAC4-amino-2-(3-carbamimidoylphenyl)-2-[[3-methyl-4-(pyrrolidine-1-carbonyl)benzoyl]amino]-4-oxobutanoic acid
SMILES[H]/N=C(\N)c1cccc(C(CC(N)=O)(NC(=O)c2ccc(C(=O)N3CCCC3)c(C)c2)C(=O)O)c1
InChIInChI=1S/C24H27N5O5/c1-14-11-16(7-8-18(14)22(32)29-9-2-3-10-29)21(31)28-24(23(33)34,13-19(25)30)17-6-4-5-15(12-17)20(26)27/h4-8,11-12H,2-3,9-10,13H2,1H3,(H2,25,30)(H3,26,27)(H,28,31)(H,33,34)
InChIKeyNNLYLZFDXDEAES-UHFFFAOYSA-N
MW465.51 g/mol
LogP1.10
Rot. Bonds8

About 4-amino-2-(3-carbamimidoylphenyl)-2-[[3-methyl-4-(pyrrolidine-1-carbonyl)benzoyl]amino]-4-oxobutanoic acid

4-amino-2-(3-carbamimidoylphenyl)-2-[[3-methyl-4-(pyrrolidine-1-carbonyl)benzoyl]amino]-4-oxobutanoic acid (PubChem CID 173259033) has the molecular formula C24H27N5O5 and a molecular weight of 465.51 g/mol. Its IUPAC name is 4-amino-2-(3-carbamimidoylphenyl)-2-[[3-methyl-4-(pyrrolidine-1-carbonyl)benzoyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-amino-2-(3-carbamimidoylphenyl)-2-[[3-methyl-4-(pyrrolidine-1-carbonyl)benzoyl]amino]-4-oxobutanoic acid
PubChem CID173259033
Molecular FormulaC24H27N5O5
Molecular Weight465.51 g/mol
Exact Mass465.20
IUPAC Name4-amino-2-(3-carbamimidoylphenyl)-2-[[3-methyl-4-(pyrrolidine-1-carbonyl)benzoyl]amino]-4-oxobutanoic acid
SMILES[H]/N=C(\N)c1cccc(C(CC(N)=O)(NC(=O)c2ccc(C(=O)N3CCCC3)c(C)c2)C(=O)O)c1
InChIInChI=1S/C24H27N5O5/c1-14-11-16(7-8-18(14)22(32)29-9-2-3-10-29)21(31)28-24(23(33)34,13-19(25)30)17-6-4-5-15(12-17)20(26)27/h4-8,11-12H,2-3,9-10,13H2,1H3,(H2,25,30)(H3,26,27)(H,28,31)(H,33,34)
InChIKeyNNLYLZFDXDEAES-UHFFFAOYSA-N
XLogP1.10
TPSA179.67 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.51
LogP ≤ 51.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(3-carbamimidoylphenyl)-3-[[3-chloro-4-(pyrrolidine-1-carbonyl)benzoyl]amino]propanoate
CID 10116150
2-[3-carbamimidoyl-N-[3-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]prop-2-ynyl]anilino]acetic acid;hydrochloride
CID 22241100
3-[[3-carbamimidoyl-N-[3-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]prop-2-ynyl]anilino]methyl]benzoic acid;hydrochloride
CID 22241140
3-[benzyl-[3-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]prop-2-ynyl]amino]benzenecarboximidamide
CID 22241063
4-[3-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]prop-2-ynylamino]benzenecarboximidamide
CID 18404907
3-[3-[4-(pyrrolidine-1-carbonyl)phenyl]prop-2-ynylamino]benzenecarboximidamide
CID 22241150
benzene-1,4-dicarboxamide;3-methyl-4-(piperidine-1-carbonyl)benzamide
CID 66934139
N-[(5-carbamimidoyl-2-hydroxyphenyl)methyl]-4-(pyrrolidine-1-carbonyl)-3-(trifluoromethyl)benzamide
CID 135433146
acetic acid;3-methyl-4-[4-(4-propylphenyl)sulfonylpiperazine-1-carbonyl]benzenecarboximidamide
CID 162319118
methyl 3-[[3-carbamimidoyl-N-[3-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]prop-2-ynyl]anilino]methyl]benzoate;hydrochloride
CID 22241135
N-tert-butyl-3-(piperidine-1-carbonyl)benzamide
CID 109052027
N-[1-(3-carbamimidoylphenyl)-2-(2H-tetrazol-5-yl)ethyl]-4-(2,5-dihydropyrrole-1-carbonyl)-3-methylbenzamide;hydrochloride
CID 22600481

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(3-carbamimidoylphenyl)-2-[[3-methyl-4-(pyrrolidine-1-carbonyl)benzoyl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-amino-2-(3-carbamimidoylphenyl)-2-[[3-methyl-4-(pyrrolidine-1-carbonyl)benzoyl]amino]-4-oxobutanoic acid (CID 173259033) is 4-amino-2-(3-carbamimidoylphenyl)-2-[[3-methyl-4-(pyrrolidine-1-carbonyl)benzoyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-amino-2-(3-carbamimidoylphenyl)-2-[[3-methyl-4-(pyrrolidine-1-carbonyl)benzoyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-amino-2-(3-carbamimidoylphenyl)-2-[[3-methyl-4-(pyrrolidine-1-carbonyl)benzoyl]amino]-4-oxobutanoic acid is [H]/N=C(\N)c1cccc(C(CC(N)=O)(NC(=O)c2ccc(C(=O)N3CCCC3)c(C)c2)C(=O)O)c1.
What is the InChIKey of 4-amino-2-(3-carbamimidoylphenyl)-2-[[3-methyl-4-(pyrrolidine-1-carbonyl)benzoyl]amino]-4-oxobutanoic acid?
The InChIKey is NNLYLZFDXDEAES-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O5/c1-14-11-16(7-8-18(14)22(32)29-9-2-3-10-29)21(31)28-24(23(33)34,13-19(25)30)17-6-4-5-15(12-17)20(26)27/h4-8,11-12H,2-3,9-10,13H2,1H3,(H2,25,30)(H3,26,27)(H,28,31)(H,33,34).
What are the key properties of 4-amino-2-(3-carbamimidoylphenyl)-2-[[3-methyl-4-(pyrrolidine-1-carbonyl)benzoyl]amino]-4-oxobutanoic acid?
4-amino-2-(3-carbamimidoylphenyl)-2-[[3-methyl-4-(pyrrolidine-1-carbonyl)benzoyl]amino]-4-oxobutanoic acid has a molecular weight of 465.51 g/mol, XLogP of 1.10, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(3-carbamimidoylphenyl)-2-[[3-methyl-4-(pyrrolidine-1-carbonyl)benzoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 173259033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).