N-[2-amino-5-[[(2R,3S)-3-(dibenzylamino)-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]phenyl]-N-pyrrolidin-1-ylacetamide

C40H51N5O4S — CID 90879156

About N-[2-amino-5-[[(2R,3S)-3-(dibenzylamino)-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]phenyl]-N-pyrrolidin-1-ylacetamide

N-[2-amino-5-[[(2R,3S)-3-(dibenzylamino)-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]phenyl]-N-pyrrolidin-1-ylacetamide (PubChem CID 90879156) has the molecular formula C40H51N5O4S and a molecular weight of 697.95 g/mol. Its IUPAC name is N-[2-amino-5-[[(2R,3S)-3-(dibenzylamino)-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]phenyl]-N-pyrrolidin-1-ylacetamide.

Molecular Properties

• Compound Name: N-[2-amino-5-[[(2R,3S)-3-(dibenzylamino)-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]phenyl]-N-pyrrolidin-1-ylacetamide
• PubChem CID: 90879156
• Molecular Formula: C40H51N5O4S
• Molecular Weight: 697.95 g/mol
• Exact Mass: 697.37
• IUPAC Name: N-[2-amino-5-[[(2R,3S)-3-(dibenzylamino)-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]phenyl]-N-pyrrolidin-1-ylacetamide
• SMILES: CC(=O)N(c1cc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)N(Cc2ccccc2)Cc2ccccc2)ccc1N)N1CCCC1
• InChI: InChI=1S/C40H51N5O4S/c1-31(2)27-44(50(48,49)36-21-22-37(41)38(26-36)45(32(3)46)43-23-13-14-24-43)30-40(47)39(25-33-15-7-4-8-16-33)42(28-34-17-9-5-10-18-34)29-35-19-11-6-12-20-35/h4-12,15-22,26,31,39-40,47H,13-14,23-25,27-30,41H2,1-3H3/t39-,40+/m0/s1
• InChIKey: XTRMSCHVSAYVJY-IOLBBIBUSA-N
• XLogP: 5.95
• TPSA: 110.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.95
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-amino-5-[[(2R,3S)-3-(dibenzylamino)-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]phenyl]-N-pyrrolidin-1-ylacetamide?

The IUPAC name of N-[2-amino-5-[[(2R,3S)-3-(dibenzylamino)-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]phenyl]-N-pyrrolidin-1-ylacetamide (CID 90879156) is N-[2-amino-5-[[(2R,3S)-3-(dibenzylamino)-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]phenyl]-N-pyrrolidin-1-ylacetamide.

What is the SMILES notation for N-[2-amino-5-[[(2R,3S)-3-(dibenzylamino)-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]phenyl]-N-pyrrolidin-1-ylacetamide?

The canonical SMILES for N-[2-amino-5-[[(2R,3S)-3-(dibenzylamino)-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]phenyl]-N-pyrrolidin-1-ylacetamide is CC(=O)N(c1cc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)N(Cc2ccccc2)Cc2ccccc2)ccc1N)N1CCCC1.

What is the InChIKey of N-[2-amino-5-[[(2R,3S)-3-(dibenzylamino)-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]phenyl]-N-pyrrolidin-1-ylacetamide?

The InChIKey is XTRMSCHVSAYVJY-IOLBBIBUSA-N. The full InChI is InChI=1S/C40H51N5O4S/c1-31(2)27-44(50(48,49)36-21-22-37(41)38(26-36)45(32(3)46)43-23-13-14-24-43)30-40(47)39(25-33-15-7-4-8-16-33)42(28-34-17-9-5-10-18-34)29-35-19-11-6-12-20-35/h4-12,15-22,26,31,39-40,47H,13-14,23-25,27-30,41H2,1-3H3/t39-,40+/m0/s1.

What are the key properties of N-[2-amino-5-[[(2R,3S)-3-(dibenzylamino)-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]phenyl]-N-pyrrolidin-1-ylacetamide?

N-[2-amino-5-[[(2R,3S)-3-(dibenzylamino)-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]phenyl]-N-pyrrolidin-1-ylacetamide has a molecular weight of 697.95 g/mol, XLogP of 5.95, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-amino-5-[[(2R,3S)-3-(dibenzylamino)-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]phenyl]-N-pyrrolidin-1-ylacetamide is sourced from PubChem (CID 90879156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).