N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[2-[1-(benzylsulfonylamino)ethyl]-5-(3-hydroxypyrrolidin-1-yl)-5-oxopentanoyl]pyrrolidine-2-carboxamide

C31H42ClN5O6S — CID 123334412

About N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[2-[1-(benzylsulfonylamino)ethyl]-5-(3-hydroxypyrrolidin-1-yl)-5-oxopentanoyl]pyrrolidine-2-carboxamide

N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[2-[1-(benzylsulfonylamino)ethyl]-5-(3-hydroxypyrrolidin-1-yl)-5-oxopentanoyl]pyrrolidine-2-carboxamide (PubChem CID 123334412) has the molecular formula C31H42ClN5O6S and a molecular weight of 648.23 g/mol. Its IUPAC name is N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[2-[1-(benzylsulfonylamino)ethyl]-5-(3-hydroxypyrrolidin-1-yl)-5-oxopentanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[2-[1-(benzylsulfonylamino)ethyl]-5-(3-hydroxypyrrolidin-1-yl)-5-oxopentanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 123334412
• Molecular Formula: C31H42ClN5O6S
• Molecular Weight: 648.23 g/mol
• Exact Mass: 647.25
• IUPAC Name: N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[2-[1-(benzylsulfonylamino)ethyl]-5-(3-hydroxypyrrolidin-1-yl)-5-oxopentanoyl]pyrrolidine-2-carboxamide
• SMILES: CC(NS(=O)(=O)Cc1ccccc1)C(CCC(=O)N1CCC(O)C1)C(=O)N1CCCC1C(=O)NCc1cc(Cl)ccc1CN
• InChI: InChI=1S/C31H42ClN5O6S/c1-21(35-44(42,43)20-22-6-3-2-4-7-22)27(11-12-29(39)36-15-13-26(38)19-36)31(41)37-14-5-8-28(37)30(40)34-18-24-16-25(32)10-9-23(24)17-33/h2-4,6-7,9-10,16,21,26-28,35,38H,5,8,11-15,17-20,33H2,1H3,(H,34,40)
• InChIKey: AWHLDZHLFYPSME-UHFFFAOYSA-N
• XLogP: 1.90
• TPSA: 162.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	648.23
LogP ≤ 5	1.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[2-[1-(benzylsulfonylamino)ethyl]-5-(3-hydroxypyrrolidin-1-yl)-5-oxopentanoyl]pyrrolidine-2-carboxamide?

The IUPAC name of N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[2-[1-(benzylsulfonylamino)ethyl]-5-(3-hydroxypyrrolidin-1-yl)-5-oxopentanoyl]pyrrolidine-2-carboxamide (CID 123334412) is N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[2-[1-(benzylsulfonylamino)ethyl]-5-(3-hydroxypyrrolidin-1-yl)-5-oxopentanoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[2-[1-(benzylsulfonylamino)ethyl]-5-(3-hydroxypyrrolidin-1-yl)-5-oxopentanoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[2-[1-(benzylsulfonylamino)ethyl]-5-(3-hydroxypyrrolidin-1-yl)-5-oxopentanoyl]pyrrolidine-2-carboxamide is CC(NS(=O)(=O)Cc1ccccc1)C(CCC(=O)N1CCC(O)C1)C(=O)N1CCCC1C(=O)NCc1cc(Cl)ccc1CN.

What is the InChIKey of N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[2-[1-(benzylsulfonylamino)ethyl]-5-(3-hydroxypyrrolidin-1-yl)-5-oxopentanoyl]pyrrolidine-2-carboxamide?

The InChIKey is AWHLDZHLFYPSME-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42ClN5O6S/c1-21(35-44(42,43)20-22-6-3-2-4-7-22)27(11-12-29(39)36-15-13-26(38)19-36)31(41)37-14-5-8-28(37)30(40)34-18-24-16-25(32)10-9-23(24)17-33/h2-4,6-7,9-10,16,21,26-28,35,38H,5,8,11-15,17-20,33H2,1H3,(H,34,40).

What are the key properties of N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[2-[1-(benzylsulfonylamino)ethyl]-5-(3-hydroxypyrrolidin-1-yl)-5-oxopentanoyl]pyrrolidine-2-carboxamide?

N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[2-[1-(benzylsulfonylamino)ethyl]-5-(3-hydroxypyrrolidin-1-yl)-5-oxopentanoyl]pyrrolidine-2-carboxamide has a molecular weight of 648.23 g/mol, XLogP of 1.90, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[2-[1-(benzylsulfonylamino)ethyl]-5-(3-hydroxypyrrolidin-1-yl)-5-oxopentanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 123334412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).