N-(2-aminoethyl)-1-(2-methoxyacetyl)-4-[(4-methylphenyl)methyl-(thiophen-2-ylmethyl)amino]pyrrolidine-2-carboxamide

C23H32N4O3S — CID 23992530

IUPACN-(2-aminoethyl)-1-(2-methoxyacetyl)-4-[(4-methylphenyl)methyl-(thiophen-2-ylmethyl)amino]pyrrolidine-2-carboxamide
SMILESCOCC(=O)N1CC(N(Cc2ccc(C)cc2)Cc2cccs2)CC1C(=O)NCCN
InChIInChI=1S/C23H32N4O3S/c1-17-5-7-18(8-6-17)13-26(15-20-4-3-11-31-20)19-12-21(23(29)25-10-9-24)27(14-19)22(28)16-30-2/h3-8,11,19,21H,9-10,12-16,24H2,1-2H3,(H,25,29)
InChIKeyBKCIWCCIWCGNMG-UHFFFAOYSA-N
MW444.60 g/mol
LogP1.75
Rot. Bonds10

About N-(2-aminoethyl)-1-(2-methoxyacetyl)-4-[(4-methylphenyl)methyl-(thiophen-2-ylmethyl)amino]pyrrolidine-2-carboxamide

N-(2-aminoethyl)-1-(2-methoxyacetyl)-4-[(4-methylphenyl)methyl-(thiophen-2-ylmethyl)amino]pyrrolidine-2-carboxamide (PubChem CID 23992530) has the molecular formula C23H32N4O3S and a molecular weight of 444.60 g/mol. Its IUPAC name is N-(2-aminoethyl)-1-(2-methoxyacetyl)-4-[(4-methylphenyl)methyl-(thiophen-2-ylmethyl)amino]pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-1-(2-methoxyacetyl)-4-[(4-methylphenyl)methyl-(thiophen-2-ylmethyl)amino]pyrrolidine-2-carboxamide
PubChem CID23992530
Molecular FormulaC23H32N4O3S
Molecular Weight444.60 g/mol
Exact Mass444.22
IUPAC NameN-(2-aminoethyl)-1-(2-methoxyacetyl)-4-[(4-methylphenyl)methyl-(thiophen-2-ylmethyl)amino]pyrrolidine-2-carboxamide
SMILESCOCC(=O)N1CC(N(Cc2ccc(C)cc2)Cc2cccs2)CC1C(=O)NCCN
InChIInChI=1S/C23H32N4O3S/c1-17-5-7-18(8-6-17)13-26(15-20-4-3-11-31-20)19-12-21(23(29)25-10-9-24)27(14-19)22(28)16-30-2/h3-8,11,19,21H,9-10,12-16,24H2,1-2H3,(H,25,29)
InChIKeyBKCIWCCIWCGNMG-UHFFFAOYSA-N
XLogP1.75
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.60
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-1-(2-methoxyacetyl)-4-[(4-methylphenyl)methyl-(thiophen-2-ylmethyl)amino]pyrrolidine-2-carboxamide?
The IUPAC name of N-(2-aminoethyl)-1-(2-methoxyacetyl)-4-[(4-methylphenyl)methyl-(thiophen-2-ylmethyl)amino]pyrrolidine-2-carboxamide (CID 23992530) is N-(2-aminoethyl)-1-(2-methoxyacetyl)-4-[(4-methylphenyl)methyl-(thiophen-2-ylmethyl)amino]pyrrolidine-2-carboxamide.
What is the SMILES notation for N-(2-aminoethyl)-1-(2-methoxyacetyl)-4-[(4-methylphenyl)methyl-(thiophen-2-ylmethyl)amino]pyrrolidine-2-carboxamide?
The canonical SMILES for N-(2-aminoethyl)-1-(2-methoxyacetyl)-4-[(4-methylphenyl)methyl-(thiophen-2-ylmethyl)amino]pyrrolidine-2-carboxamide is COCC(=O)N1CC(N(Cc2ccc(C)cc2)Cc2cccs2)CC1C(=O)NCCN.
What is the InChIKey of N-(2-aminoethyl)-1-(2-methoxyacetyl)-4-[(4-methylphenyl)methyl-(thiophen-2-ylmethyl)amino]pyrrolidine-2-carboxamide?
The InChIKey is BKCIWCCIWCGNMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O3S/c1-17-5-7-18(8-6-17)13-26(15-20-4-3-11-31-20)19-12-21(23(29)25-10-9-24)27(14-19)22(28)16-30-2/h3-8,11,19,21H,9-10,12-16,24H2,1-2H3,(H,25,29).
What are the key properties of N-(2-aminoethyl)-1-(2-methoxyacetyl)-4-[(4-methylphenyl)methyl-(thiophen-2-ylmethyl)amino]pyrrolidine-2-carboxamide?
N-(2-aminoethyl)-1-(2-methoxyacetyl)-4-[(4-methylphenyl)methyl-(thiophen-2-ylmethyl)amino]pyrrolidine-2-carboxamide has a molecular weight of 444.60 g/mol, XLogP of 1.75, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-1-(2-methoxyacetyl)-4-[(4-methylphenyl)methyl-(thiophen-2-ylmethyl)amino]pyrrolidine-2-carboxamide is sourced from PubChem (CID 23992530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).