3-[[4-[N-[4-(2-cyanophenyl)-3-methylbenzoyl]carbamimidoyl]-3-methylphenyl]methylamino]propanoic acid

C27H26N4O3 — CID 140527012

IUPAC3-[[4-[N-[4-(2-cyanophenyl)-3-methylbenzoyl]carbamimidoyl]-3-methylphenyl]methylamino]propanoic acid
SMILES[H]/N=C(/NC(=O)c1ccc(-c2ccccc2C#N)c(C)c1)c1ccc(CNCCC(=O)O)cc1C
InChIInChI=1S/C27H26N4O3/c1-17-13-19(16-30-12-11-25(32)33)7-9-23(17)26(29)31-27(34)20-8-10-22(18(2)14-20)24-6-4-3-5-21(24)15-28/h3-10,13-14,30H,11-12,16H2,1-2H3,(H,32,33)(H2,29,31,34)
InChIKeyDZMUGRGUMLPMIK-UHFFFAOYSA-N
MW454.53 g/mol
LogP4.16
Rot. Bonds8

About 3-[[4-[N-[4-(2-cyanophenyl)-3-methylbenzoyl]carbamimidoyl]-3-methylphenyl]methylamino]propanoic acid

3-[[4-[N-[4-(2-cyanophenyl)-3-methylbenzoyl]carbamimidoyl]-3-methylphenyl]methylamino]propanoic acid (PubChem CID 140527012) has the molecular formula C27H26N4O3 and a molecular weight of 454.53 g/mol. Its IUPAC name is 3-[[4-[N-[4-(2-cyanophenyl)-3-methylbenzoyl]carbamimidoyl]-3-methylphenyl]methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[N-[4-(2-cyanophenyl)-3-methylbenzoyl]carbamimidoyl]-3-methylphenyl]methylamino]propanoic acid
PubChem CID140527012
Molecular FormulaC27H26N4O3
Molecular Weight454.53 g/mol
Exact Mass454.20
IUPAC Name3-[[4-[N-[4-(2-cyanophenyl)-3-methylbenzoyl]carbamimidoyl]-3-methylphenyl]methylamino]propanoic acid
SMILES[H]/N=C(/NC(=O)c1ccc(-c2ccccc2C#N)c(C)c1)c1ccc(CNCCC(=O)O)cc1C
InChIInChI=1S/C27H26N4O3/c1-17-13-19(16-30-12-11-25(32)33)7-9-23(17)26(29)31-27(34)20-8-10-22(18(2)14-20)24-6-4-3-5-21(24)15-28/h3-10,13-14,30H,11-12,16H2,1-2H3,(H,32,33)(H2,29,31,34)
InChIKeyDZMUGRGUMLPMIK-UHFFFAOYSA-N
XLogP4.16
TPSA126.07 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 54.16
H-Bond Donors ≤ 54
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

3-[[4-[N-[4-(furan-2-yl)-3-methylbenzoyl]carbamimidoyl]phenyl]methylamino]propanoic acid;hydrochloride
CID 162334087
3-[[4-[N-(4-propylbenzoyl)carbamimidoyl]phenyl]methylamino]propanoic acid
CID 140527007
3-[[4-[5-[3-cyano-4-(2-cyanophenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoic acid;hydrochloride
CID 158315071
3-[[4-[5-[4-(2-cyanophenyl)-3-ethylphenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoic acid
CID 59781771
3-[[4-[N'-[4-(4-cyanophenyl)-3-methylbenzoyl]carbamimidoyl]phenyl]methylamino]propanoic acid
CID 143634105
3-[(2-cyanophenyl)methylamino]propanoic acid
CID 43466460
3-[[4-[5-[4-(2-cyanophenyl)-2-fluorophenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoic acid
CID 59781702
2-fluoro-4-[N-[3-methyl-4-[2-(trifluoromethyl)phenyl]benzoyl]carbamimidoyl]benzoate
CID 154505753
3-[[3-methyl-4-[5-[(E)-2-phenylpent-1-enyl]-1,3,4-oxadiazol-2-yl]phenyl]methylamino]propanoic acid
CID 118078820
3-[[4-[(3-methyl-4-phenylphenyl)sulfanylmethyl]phenyl]methylamino]propanoic acid
CID 22057743
2-(2-methyl-4-prop-1-en-2-ylphenyl)benzonitrile
CID 143621537
N-[(4-cyanophenyl)methyl]-4-methyl-3-phenylbenzamide
CID 123481458

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[N-[4-(2-cyanophenyl)-3-methylbenzoyl]carbamimidoyl]-3-methylphenyl]methylamino]propanoic acid?
The IUPAC name of 3-[[4-[N-[4-(2-cyanophenyl)-3-methylbenzoyl]carbamimidoyl]-3-methylphenyl]methylamino]propanoic acid (CID 140527012) is 3-[[4-[N-[4-(2-cyanophenyl)-3-methylbenzoyl]carbamimidoyl]-3-methylphenyl]methylamino]propanoic acid.
What is the SMILES notation for 3-[[4-[N-[4-(2-cyanophenyl)-3-methylbenzoyl]carbamimidoyl]-3-methylphenyl]methylamino]propanoic acid?
The canonical SMILES for 3-[[4-[N-[4-(2-cyanophenyl)-3-methylbenzoyl]carbamimidoyl]-3-methylphenyl]methylamino]propanoic acid is [H]/N=C(/NC(=O)c1ccc(-c2ccccc2C#N)c(C)c1)c1ccc(CNCCC(=O)O)cc1C.
What is the InChIKey of 3-[[4-[N-[4-(2-cyanophenyl)-3-methylbenzoyl]carbamimidoyl]-3-methylphenyl]methylamino]propanoic acid?
The InChIKey is DZMUGRGUMLPMIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O3/c1-17-13-19(16-30-12-11-25(32)33)7-9-23(17)26(29)31-27(34)20-8-10-22(18(2)14-20)24-6-4-3-5-21(24)15-28/h3-10,13-14,30H,11-12,16H2,1-2H3,(H,32,33)(H2,29,31,34).
What are the key properties of 3-[[4-[N-[4-(2-cyanophenyl)-3-methylbenzoyl]carbamimidoyl]-3-methylphenyl]methylamino]propanoic acid?
3-[[4-[N-[4-(2-cyanophenyl)-3-methylbenzoyl]carbamimidoyl]-3-methylphenyl]methylamino]propanoic acid has a molecular weight of 454.53 g/mol, XLogP of 4.16, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[N-[4-(2-cyanophenyl)-3-methylbenzoyl]carbamimidoyl]-3-methylphenyl]methylamino]propanoic acid is sourced from PubChem (CID 140527012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).