benzyl N-[(2R)-1-[4-[(diaminomethylideneamino)sulfamoyl]anilino]-1-oxo-3-phenylpropan-2-yl]carbamate

C24H26N6O5S — CID 10625525

IUPACbenzyl N-[(2R)-1-[4-[(diaminomethylideneamino)sulfamoyl]anilino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESNC(N)=NNS(=O)(=O)c1ccc(NC(=O)[C@@H](Cc2ccccc2)NC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C24H26N6O5S/c25-23(26)29-30-36(33,34)20-13-11-19(12-14-20)27-22(31)21(15-17-7-3-1-4-8-17)28-24(32)35-16-18-9-5-2-6-10-18/h1-14,21,30H,15-16H2,(H,27,31)(H,28,32)(H4,25,26,29)/t21-/m1/s1
InChIKeyKKAZHDXKHFARQN-OAQYLSRUSA-N
MW510.58 g/mol
LogP1.63
Rot. Bonds10

About benzyl N-[(2R)-1-[4-[(diaminomethylideneamino)sulfamoyl]anilino]-1-oxo-3-phenylpropan-2-yl]carbamate

benzyl N-[(2R)-1-[4-[(diaminomethylideneamino)sulfamoyl]anilino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 10625525) has the molecular formula C24H26N6O5S and a molecular weight of 510.58 g/mol. Its IUPAC name is benzyl N-[(2R)-1-[4-[(diaminomethylideneamino)sulfamoyl]anilino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2R)-1-[4-[(diaminomethylideneamino)sulfamoyl]anilino]-1-oxo-3-phenylpropan-2-yl]carbamate
PubChem CID10625525
Molecular FormulaC24H26N6O5S
Molecular Weight510.58 g/mol
Exact Mass510.17
IUPAC Namebenzyl N-[(2R)-1-[4-[(diaminomethylideneamino)sulfamoyl]anilino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESNC(N)=NNS(=O)(=O)c1ccc(NC(=O)[C@@H](Cc2ccccc2)NC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C24H26N6O5S/c25-23(26)29-30-36(33,34)20-13-11-19(12-14-20)27-22(31)21(15-17-7-3-1-4-8-17)28-24(32)35-16-18-9-5-2-6-10-18/h1-14,21,30H,15-16H2,(H,27,31)(H,28,32)(H4,25,26,29)/t21-/m1/s1
InChIKeyKKAZHDXKHFARQN-OAQYLSRUSA-N
XLogP1.63
TPSA178.00 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.58
LogP ≤ 51.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze benzyl N-[(2R)-1-[4-[(diaminomethylideneamino)sulfamoyl]anilino]-1-oxo-3-phenylpropan-2-yl]carbamate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2R)-1-[4-[(diaminomethylideneamino)sulfamoyl]anilino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2R)-1-[4-[(diaminomethylideneamino)sulfamoyl]anilino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 10625525) is benzyl N-[(2R)-1-[4-[(diaminomethylideneamino)sulfamoyl]anilino]-1-oxo-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2R)-1-[4-[(diaminomethylideneamino)sulfamoyl]anilino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2R)-1-[4-[(diaminomethylideneamino)sulfamoyl]anilino]-1-oxo-3-phenylpropan-2-yl]carbamate is NC(N)=NNS(=O)(=O)c1ccc(NC(=O)[C@@H](Cc2ccccc2)NC(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl N-[(2R)-1-[4-[(diaminomethylideneamino)sulfamoyl]anilino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The InChIKey is KKAZHDXKHFARQN-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H26N6O5S/c25-23(26)29-30-36(33,34)20-13-11-19(12-14-20)27-22(31)21(15-17-7-3-1-4-8-17)28-24(32)35-16-18-9-5-2-6-10-18/h1-14,21,30H,15-16H2,(H,27,31)(H,28,32)(H4,25,26,29)/t21-/m1/s1.
What are the key properties of benzyl N-[(2R)-1-[4-[(diaminomethylideneamino)sulfamoyl]anilino]-1-oxo-3-phenylpropan-2-yl]carbamate?
benzyl N-[(2R)-1-[4-[(diaminomethylideneamino)sulfamoyl]anilino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 510.58 g/mol, XLogP of 1.63, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2R)-1-[4-[(diaminomethylideneamino)sulfamoyl]anilino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 10625525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).