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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Related Compounds

N-(2-aminoethyl)-1-(3-methoxybenzoyl)-4-[(4-methylphenyl)methyl-(thiophen-2-ylmethyl)amino]pyrrolidine-2-carboxamide
CID 23962746
N-(2-aminoethyl)-4-[benzyl(2-phenylethyl)amino]-1-(2-methoxyacetyl)pyrrolidine-2-carboxamide
CID 23908203
(2R)-N-(2-aminoethyl)-4-[cyclopropyl-[(4-methylphenyl)methyl]amino]-1-(2-methoxyacetyl)piperidine-2-carboxamide
CID 23738120
N-(2-aminoethyl)-1-(4-fluorobenzoyl)-4-[(4-nitrophenyl)methyl-(thiophen-2-ylmethyl)amino]pyrrolidine-2-carboxamide
CID 23732167
N-(2-aminoethyl)-1-(3-methoxybenzoyl)-4-[(2-methylphenyl)methyl-(thiophen-2-ylmethyl)amino]pyrrolidine-2-carboxamide
CID 23738632
N-(4-aminocyclohexyl)-4-[(4-methylphenyl)methyl-(thiophen-2-ylmethyl)amino]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 23762259
(2R)-N-[[4-(aminomethyl)cyclohexyl]methyl]-1-(4-fluorobenzoyl)-4-[(4-methylphenyl)methyl-(thiophen-2-ylmethyl)amino]piperidine-2-carboxamide
CID 23995677
(2R)-N-[[3-(aminomethyl)cyclohexyl]methyl]-1-(cyclopropanecarbonyl)-4-[(4-methylphenyl)methyl-(thiophen-2-ylmethyl)amino]piperidine-2-carboxamide
CID 23989821
N-(2-aminoethyl)-4-[benzyl(2-phenylethyl)amino]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 23990374
(2R)-N-(2-aminoethyl)-4-[benzyl(oxolan-2-ylmethyl)amino]-1-(2-methoxyacetyl)piperidine-2-carboxamide
CID 23827261
N-(2-aminoethyl)-1-(4-methylbenzoyl)-4-[2-methylpropyl-[(4-nitrophenyl)methyl]amino]pyrrolidine-2-carboxamide
CID 23905595
(2R)-N-(2-aminoethyl)-4-[(4-cyanophenyl)methyl-[(3-methoxyphenyl)methyl]amino]-1-(4-methylbenzoyl)piperidine-2-carboxamide
CID 23792648

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).