methyl 3-[[(2R)-1-[[(2S)-3-[3-(aminomethyl)phenyl]-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]sulfamoylmethyl]benzoate

C34H44N6O7S — CID 24995466

IUPACmethyl 3-[[(2R)-1-[[(2S)-3-[3-(aminomethyl)phenyl]-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]sulfamoylmethyl]benzoate
SMILES[H]/N=C(\N)c1ccc(CNC(=O)[C@H](Cc2cccc(CN)c2)NC(=O)[C@@H](COC(C)(C)C)NS(=O)(=O)Cc2cccc(C(=O)OC)c2)cc1
InChIInChI=1S/C34H44N6O7S/c1-34(2,3)47-20-29(40-48(44,45)21-25-9-6-10-27(16-25)33(43)46-4)32(42)39-28(17-23-7-5-8-24(15-23)18-35)31(41)38-19-22-11-13-26(14-12-22)30(36)37/h5-16,28-29,40H,17-21,35H2,1-4H3,(H3,36,37)(H,38,41)(H,39,42)/t28-,29+/m0/s1
InChIKeyPSYMYXPSGSWTGY-URLMMPGGSA-N
MW680.83 g/mol
LogP1.86
Rot. Bonds16

About methyl 3-[[(2R)-1-[[(2S)-3-[3-(aminomethyl)phenyl]-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]sulfamoylmethyl]benzoate

methyl 3-[[(2R)-1-[[(2S)-3-[3-(aminomethyl)phenyl]-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]sulfamoylmethyl]benzoate (PubChem CID 24995466) has the molecular formula C34H44N6O7S and a molecular weight of 680.83 g/mol. Its IUPAC name is methyl 3-[[(2R)-1-[[(2S)-3-[3-(aminomethyl)phenyl]-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]sulfamoylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[(2R)-1-[[(2S)-3-[3-(aminomethyl)phenyl]-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]sulfamoylmethyl]benzoate
PubChem CID24995466
Molecular FormulaC34H44N6O7S
Molecular Weight680.83 g/mol
Exact Mass680.30
IUPAC Namemethyl 3-[[(2R)-1-[[(2S)-3-[3-(aminomethyl)phenyl]-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]sulfamoylmethyl]benzoate
SMILES[H]/N=C(\N)c1ccc(CNC(=O)[C@H](Cc2cccc(CN)c2)NC(=O)[C@@H](COC(C)(C)C)NS(=O)(=O)Cc2cccc(C(=O)OC)c2)cc1
InChIInChI=1S/C34H44N6O7S/c1-34(2,3)47-20-29(40-48(44,45)21-25-9-6-10-27(16-25)33(43)46-4)32(42)39-28(17-23-7-5-8-24(15-23)18-35)31(41)38-19-22-11-13-26(14-12-22)30(36)37/h5-16,28-29,40H,17-21,35H2,1-4H3,(H3,36,37)(H,38,41)(H,39,42)/t28-,29+/m0/s1
InChIKeyPSYMYXPSGSWTGY-URLMMPGGSA-N
XLogP1.86
TPSA215.79 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.83
LogP ≤ 51.86
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl 3-[[(2R)-1-[[(2S)-3-[3-(aminomethyl)phenyl]-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]sulfamoylmethyl]benzoate 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

3-[3-(aminomethyl)phenyl]-2-[[2-(benzylsulfonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]propanamide
CID 24956173
3-[[(2R)-2-(benzylsulfonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-[(4-carbamimidoylphenyl)methylamino]-4-oxobutanoic acid
CID 11249961
2-[[2-(benzylsulfonylamino)-3-hydroxypropanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]-4-phenylbutanamide
CID 72946951
2-(benzylsulfonylamino)-N-[1-[(4-carbamimidoylphenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]-5-phenylpentanamide
CID 24953669
(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[[(2R)-2-(ethylsulfonylamino)-3-naphthalen-2-ylpropanoyl]amino]pentanediamide
CID 58594928
tert-butyl N-[(5R)-5-(benzylsulfonylamino)-6-[[(2R)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxo-4-pyridin-4-ylbutan-2-yl]amino]-6-oxohexyl]carbamate
CID 24995156
(4S)-5-[(4-carbamimidoylphenyl)methylamino]-4-[[(2R)-2-[(3-nitrophenyl)methylsulfonylamino]-4-phenylbutanoyl]amino]-5-oxopentanoic acid
CID 11479217
(2S)-2-[[(2R)-2-(benzylsulfonylamino)-3-hydroxybutanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]-4-methylpentanamide;molecular hydrogen
CID 158014415
(2R)-2-(benzylsulfonylamino)-N-[(2R)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxo-4-pyridin-4-ylbutan-2-yl]-4-phenylbutanamide
CID 24995153
2-(benzylsulfonylamino)-N-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-3-hydroxypropanamide
CID 21145397
(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[[(2R)-2-(ethylsulfonylamino)-3-[4-(4-methoxyphenyl)phenyl]propanoyl]amino]pentanediamide
CID 58594894
(2S)-N-benzyl-3-(3-carbamimidoylphenyl)-2-[(4-propylphenyl)sulfonylamino]propanamide
CID 142636198

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(2R)-1-[[(2S)-3-[3-(aminomethyl)phenyl]-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]sulfamoylmethyl]benzoate?
The IUPAC name of methyl 3-[[(2R)-1-[[(2S)-3-[3-(aminomethyl)phenyl]-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]sulfamoylmethyl]benzoate (CID 24995466) is methyl 3-[[(2R)-1-[[(2S)-3-[3-(aminomethyl)phenyl]-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]sulfamoylmethyl]benzoate.
What is the SMILES notation for methyl 3-[[(2R)-1-[[(2S)-3-[3-(aminomethyl)phenyl]-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]sulfamoylmethyl]benzoate?
The canonical SMILES for methyl 3-[[(2R)-1-[[(2S)-3-[3-(aminomethyl)phenyl]-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]sulfamoylmethyl]benzoate is [H]/N=C(\N)c1ccc(CNC(=O)[C@H](Cc2cccc(CN)c2)NC(=O)[C@@H](COC(C)(C)C)NS(=O)(=O)Cc2cccc(C(=O)OC)c2)cc1.
What is the InChIKey of methyl 3-[[(2R)-1-[[(2S)-3-[3-(aminomethyl)phenyl]-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]sulfamoylmethyl]benzoate?
The InChIKey is PSYMYXPSGSWTGY-URLMMPGGSA-N. The full InChI is InChI=1S/C34H44N6O7S/c1-34(2,3)47-20-29(40-48(44,45)21-25-9-6-10-27(16-25)33(43)46-4)32(42)39-28(17-23-7-5-8-24(15-23)18-35)31(41)38-19-22-11-13-26(14-12-22)30(36)37/h5-16,28-29,40H,17-21,35H2,1-4H3,(H3,36,37)(H,38,41)(H,39,42)/t28-,29+/m0/s1.
What are the key properties of methyl 3-[[(2R)-1-[[(2S)-3-[3-(aminomethyl)phenyl]-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]sulfamoylmethyl]benzoate?
methyl 3-[[(2R)-1-[[(2S)-3-[3-(aminomethyl)phenyl]-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]sulfamoylmethyl]benzoate has a molecular weight of 680.83 g/mol, XLogP of 1.86, 16 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(2R)-1-[[(2S)-3-[3-(aminomethyl)phenyl]-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]sulfamoylmethyl]benzoate is sourced from PubChem (CID 24995466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).