benzyl N-[1-[[3-(4-chlorophenyl)-1-[2,2-diethoxyethyl(2-fluoroethyl)amino]-1-oxopropan-2-yl]amino]-3-[(2,4-dichlorophenyl)sulfonylamino]-1-oxopropan-2-yl]carbamate

C34H40Cl3FN4O8S — CID 131727859

About benzyl N-[1-[[3-(4-chlorophenyl)-1-[2,2-diethoxyethyl(2-fluoroethyl)amino]-1-oxopropan-2-yl]amino]-3-[(2,4-dichlorophenyl)sulfonylamino]-1-oxopropan-2-yl]carbamate

benzyl N-[1-[[3-(4-chlorophenyl)-1-[2,2-diethoxyethyl(2-fluoroethyl)amino]-1-oxopropan-2-yl]amino]-3-[(2,4-dichlorophenyl)sulfonylamino]-1-oxopropan-2-yl]carbamate (PubChem CID 131727859) has the molecular formula C34H40Cl3FN4O8S and a molecular weight of 790.14 g/mol. Its IUPAC name is benzyl N-[1-[[3-(4-chlorophenyl)-1-[2,2-diethoxyethyl(2-fluoroethyl)amino]-1-oxopropan-2-yl]amino]-3-[(2,4-dichlorophenyl)sulfonylamino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[1-[[3-(4-chlorophenyl)-1-[2,2-diethoxyethyl(2-fluoroethyl)amino]-1-oxopropan-2-yl]amino]-3-[(2,4-dichlorophenyl)sulfonylamino]-1-oxopropan-2-yl]carbamate
• PubChem CID: 131727859
• Molecular Formula: C34H40Cl3FN4O8S
• Molecular Weight: 790.14 g/mol
• Exact Mass: 788.16
• IUPAC Name: benzyl N-[1-[[3-(4-chlorophenyl)-1-[2,2-diethoxyethyl(2-fluoroethyl)amino]-1-oxopropan-2-yl]amino]-3-[(2,4-dichlorophenyl)sulfonylamino]-1-oxopropan-2-yl]carbamate
• SMILES: CCOC(CN(CCF)C(=O)C(Cc1ccc(Cl)cc1)NC(=O)C(CNS(=O)(=O)c1ccc(Cl)cc1Cl)NC(=O)OCc1ccccc1)OCC
• InChI: InChI=1S/C34H40Cl3FN4O8S/c1-3-48-31(49-4-2)21-42(17-16-38)33(44)28(18-23-10-12-25(35)13-11-23)40-32(43)29(41-34(45)50-22-24-8-6-5-7-9-24)20-39-51(46,47)30-15-14-26(36)19-27(30)37/h5-15,19,28-29,31,39H,3-4,16-18,20-22H2,1-2H3,(H,40,43)(H,41,45)
• InChIKey: KJCHWNNJQVMJOX-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 152.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	790.14
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[[3-(4-chlorophenyl)-1-[2,2-diethoxyethyl(2-fluoroethyl)amino]-1-oxopropan-2-yl]amino]-3-[(2,4-dichlorophenyl)sulfonylamino]-1-oxopropan-2-yl]carbamate?

The IUPAC name of benzyl N-[1-[[3-(4-chlorophenyl)-1-[2,2-diethoxyethyl(2-fluoroethyl)amino]-1-oxopropan-2-yl]amino]-3-[(2,4-dichlorophenyl)sulfonylamino]-1-oxopropan-2-yl]carbamate (CID 131727859) is benzyl N-[1-[[3-(4-chlorophenyl)-1-[2,2-diethoxyethyl(2-fluoroethyl)amino]-1-oxopropan-2-yl]amino]-3-[(2,4-dichlorophenyl)sulfonylamino]-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[1-[[3-(4-chlorophenyl)-1-[2,2-diethoxyethyl(2-fluoroethyl)amino]-1-oxopropan-2-yl]amino]-3-[(2,4-dichlorophenyl)sulfonylamino]-1-oxopropan-2-yl]carbamate?

The canonical SMILES for benzyl N-[1-[[3-(4-chlorophenyl)-1-[2,2-diethoxyethyl(2-fluoroethyl)amino]-1-oxopropan-2-yl]amino]-3-[(2,4-dichlorophenyl)sulfonylamino]-1-oxopropan-2-yl]carbamate is CCOC(CN(CCF)C(=O)C(Cc1ccc(Cl)cc1)NC(=O)C(CNS(=O)(=O)c1ccc(Cl)cc1Cl)NC(=O)OCc1ccccc1)OCC.

What is the InChIKey of benzyl N-[1-[[3-(4-chlorophenyl)-1-[2,2-diethoxyethyl(2-fluoroethyl)amino]-1-oxopropan-2-yl]amino]-3-[(2,4-dichlorophenyl)sulfonylamino]-1-oxopropan-2-yl]carbamate?

The InChIKey is KJCHWNNJQVMJOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40Cl3FN4O8S/c1-3-48-31(49-4-2)21-42(17-16-38)33(44)28(18-23-10-12-25(35)13-11-23)40-32(43)29(41-34(45)50-22-24-8-6-5-7-9-24)20-39-51(46,47)30-15-14-26(36)19-27(30)37/h5-15,19,28-29,31,39H,3-4,16-18,20-22H2,1-2H3,(H,40,43)(H,41,45).

What are the key properties of benzyl N-[1-[[3-(4-chlorophenyl)-1-[2,2-diethoxyethyl(2-fluoroethyl)amino]-1-oxopropan-2-yl]amino]-3-[(2,4-dichlorophenyl)sulfonylamino]-1-oxopropan-2-yl]carbamate?

benzyl N-[1-[[3-(4-chlorophenyl)-1-[2,2-diethoxyethyl(2-fluoroethyl)amino]-1-oxopropan-2-yl]amino]-3-[(2,4-dichlorophenyl)sulfonylamino]-1-oxopropan-2-yl]carbamate has a molecular weight of 790.14 g/mol, XLogP of 5.14, 20 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[1-[[3-(4-chlorophenyl)-1-[2,2-diethoxyethyl(2-fluoroethyl)amino]-1-oxopropan-2-yl]amino]-3-[(2,4-dichlorophenyl)sulfonylamino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 131727859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).