methyl (2R,3R)-2-[(3-carbamimidoylphenyl)methyl]-3-[(4-pyridin-4-ylbenzoyl)amino]butanoate

C25H26N4O3 — CID 10094219

IUPACmethyl (2R,3R)-2-[(3-carbamimidoylphenyl)methyl]-3-[(4-pyridin-4-ylbenzoyl)amino]butanoate
SMILES[H]/N=C(\N)c1cccc(C[C@@H](C(=O)OC)[C@@H](C)NC(=O)c2ccc(-c3ccncc3)cc2)c1
InChIInChI=1S/C25H26N4O3/c1-16(22(25(31)32-2)15-17-4-3-5-21(14-17)23(26)27)29-24(30)20-8-6-18(7-9-20)19-10-12-28-13-11-19/h3-14,16,22H,15H2,1-2H3,(H3,26,27)(H,29,30)/t16-,22-/m1/s1
InChIKeyGRCGTSQMJBJUHW-OPAMFIHVSA-N
MW430.51 g/mol
LogP3.18
Rot. Bonds8

About methyl (2R,3R)-2-[(3-carbamimidoylphenyl)methyl]-3-[(4-pyridin-4-ylbenzoyl)amino]butanoate

methyl (2R,3R)-2-[(3-carbamimidoylphenyl)methyl]-3-[(4-pyridin-4-ylbenzoyl)amino]butanoate (PubChem CID 10094219) has the molecular formula C25H26N4O3 and a molecular weight of 430.51 g/mol. Its IUPAC name is methyl (2R,3R)-2-[(3-carbamimidoylphenyl)methyl]-3-[(4-pyridin-4-ylbenzoyl)amino]butanoate.

Molecular Properties

Compound Namemethyl (2R,3R)-2-[(3-carbamimidoylphenyl)methyl]-3-[(4-pyridin-4-ylbenzoyl)amino]butanoate
PubChem CID10094219
Molecular FormulaC25H26N4O3
Molecular Weight430.51 g/mol
Exact Mass430.20
IUPAC Namemethyl (2R,3R)-2-[(3-carbamimidoylphenyl)methyl]-3-[(4-pyridin-4-ylbenzoyl)amino]butanoate
SMILES[H]/N=C(\N)c1cccc(C[C@@H](C(=O)OC)[C@@H](C)NC(=O)c2ccc(-c3ccncc3)cc2)c1
InChIInChI=1S/C25H26N4O3/c1-16(22(25(31)32-2)15-17-4-3-5-21(14-17)23(26)27)29-24(30)20-8-6-18(7-9-20)19-10-12-28-13-11-19/h3-14,16,22H,15H2,1-2H3,(H3,26,27)(H,29,30)/t16-,22-/m1/s1
InChIKeyGRCGTSQMJBJUHW-OPAMFIHVSA-N
XLogP3.18
TPSA118.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (2R,3R)-2-[(3-carbamimidoylphenyl)methyl]-3-[(4-pyridin-4-ylbenzoyl)amino]butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Otamixaban
CID 5496659
(2R,3R)-2-(3-Carbamimidoyl-benzyl)-3-(4-pyridin-2-yl-benzoylamino)-butyric acid methyl ester
CID 44291046
methyl (2R,3R)-2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(1-oxidopyridin-1-ium-2-yl)benzoyl]amino]butanoate
CID 44291050
N-[(1S)-1-benzyl-2-hydroxyethyl]-4-pyridin-4-ylbenzamide
CID 68513305
3-{4-[(1R,2R)-3-(3-Carbamimidoyl-phenyl)-2-methoxycarbonyl-1-methyl-propylcarbamoyl]-phenyl}-1-methyl-pyridinium
CID 44291049
3-[3-(2-Benzoylamino-ethyl)-5-pyridin-3-ylmethyl-phenyl]-propionic acid
CID 10500482
Biphenyl-4-carboxylic acid (4-pyridin-3-yl-butyl)-amide
CID 14570074
3'',4''-Dimethyl-biphenyl-4-carboxylic acid (4-pyridin-3-yl-butyl)-amide
CID 14570086
2-{4-[(1R,2R)-3-(3-Carbamimidoyl-phenyl)-2-methoxycarbonyl-1-methyl-propylcarbamoyl]-phenyl}-1-methyl-pyridinium
CID 20707887
4-{4-[(1R,2R)-3-(3-Carbamimidoyl-phenyl)-2-methoxycarbonyl-1-methyl-propylcarbamoyl]-phenyl}-1-methyl-pyridinium
CID 44290569
(2R,3R)-2-(3-Carbamimidoyl-benzyl)-3-(4-pyridin-3-yl-benzoylamino)-butyric acid methyl ester
CID 44291034
N-[(4,4-difluorocyclohexyl)methyl]-3-[(1R)-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzamide
CID 134474957

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R)-2-[(3-carbamimidoylphenyl)methyl]-3-[(4-pyridin-4-ylbenzoyl)amino]butanoate?
The IUPAC name of methyl (2R,3R)-2-[(3-carbamimidoylphenyl)methyl]-3-[(4-pyridin-4-ylbenzoyl)amino]butanoate (CID 10094219) is methyl (2R,3R)-2-[(3-carbamimidoylphenyl)methyl]-3-[(4-pyridin-4-ylbenzoyl)amino]butanoate.
What is the SMILES notation for methyl (2R,3R)-2-[(3-carbamimidoylphenyl)methyl]-3-[(4-pyridin-4-ylbenzoyl)amino]butanoate?
The canonical SMILES for methyl (2R,3R)-2-[(3-carbamimidoylphenyl)methyl]-3-[(4-pyridin-4-ylbenzoyl)amino]butanoate is [H]/N=C(\N)c1cccc(C[C@@H](C(=O)OC)[C@@H](C)NC(=O)c2ccc(-c3ccncc3)cc2)c1.
What is the InChIKey of methyl (2R,3R)-2-[(3-carbamimidoylphenyl)methyl]-3-[(4-pyridin-4-ylbenzoyl)amino]butanoate?
The InChIKey is GRCGTSQMJBJUHW-OPAMFIHVSA-N. The full InChI is InChI=1S/C25H26N4O3/c1-16(22(25(31)32-2)15-17-4-3-5-21(14-17)23(26)27)29-24(30)20-8-6-18(7-9-20)19-10-12-28-13-11-19/h3-14,16,22H,15H2,1-2H3,(H3,26,27)(H,29,30)/t16-,22-/m1/s1.
What are the key properties of methyl (2R,3R)-2-[(3-carbamimidoylphenyl)methyl]-3-[(4-pyridin-4-ylbenzoyl)amino]butanoate?
methyl (2R,3R)-2-[(3-carbamimidoylphenyl)methyl]-3-[(4-pyridin-4-ylbenzoyl)amino]butanoate has a molecular weight of 430.51 g/mol, XLogP of 3.18, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R)-2-[(3-carbamimidoylphenyl)methyl]-3-[(4-pyridin-4-ylbenzoyl)amino]butanoate is sourced from PubChem (CID 10094219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).