N-(2-aminoethyl)-4-[benzyl(2-phenylethyl)amino]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide

C27H32N4O2S — CID 23990374

IUPACN-(2-aminoethyl)-4-[benzyl(2-phenylethyl)amino]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
SMILESNCCNC(=O)C1CC(N(CCc2ccccc2)Cc2ccccc2)CN1C(=O)c1cccs1
InChIInChI=1S/C27H32N4O2S/c28-14-15-29-26(32)24-18-23(20-31(24)27(33)25-12-7-17-34-25)30(19-22-10-5-2-6-11-22)16-13-21-8-3-1-4-9-21/h1-12,17,23-24H,13-16,18-20,28H2,(H,29,32)
InChIKeyDQMOTKWEIRNDDT-UHFFFAOYSA-N
MW476.65 g/mol
LogP3.15
Rot. Bonds10

About N-(2-aminoethyl)-4-[benzyl(2-phenylethyl)amino]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide

N-(2-aminoethyl)-4-[benzyl(2-phenylethyl)amino]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide (PubChem CID 23990374) has the molecular formula C27H32N4O2S and a molecular weight of 476.65 g/mol. Its IUPAC name is N-(2-aminoethyl)-4-[benzyl(2-phenylethyl)amino]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-4-[benzyl(2-phenylethyl)amino]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
PubChem CID23990374
Molecular FormulaC27H32N4O2S
Molecular Weight476.65 g/mol
Exact Mass476.22
IUPAC NameN-(2-aminoethyl)-4-[benzyl(2-phenylethyl)amino]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
SMILESNCCNC(=O)C1CC(N(CCc2ccccc2)Cc2ccccc2)CN1C(=O)c1cccs1
InChIInChI=1S/C27H32N4O2S/c28-14-15-29-26(32)24-18-23(20-31(24)27(33)25-12-7-17-34-25)30(19-22-10-5-2-6-11-22)16-13-21-8-3-1-4-9-21/h1-12,17,23-24H,13-16,18-20,28H2,(H,29,32)
InChIKeyDQMOTKWEIRNDDT-UHFFFAOYSA-N
XLogP3.15
TPSA78.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.65
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-aminoethyl)-4-[(4-nitrophenyl)methyl-(2-phenylethyl)amino]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 23764765
N-(2-aminoethyl)-4-[2-phenylethyl(thiophene-2-carbonyl)amino]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 23967393
N-(2-aminoethyl)-4-[benzyl(2-phenylethyl)amino]-1-(2-methoxyacetyl)pyrrolidine-2-carboxamide
CID 23908203
N-(2-aminoethyl)-4-[2-morpholin-4-ylethyl-[(4-nitrophenyl)methyl]amino]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 23791721
N-(2-aminoethyl)-4-[2-methylpropanoyl(2-methylpropyl)amino]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 23737421
N-(2-aminoethyl)-4-[cyclohexylmethyl(oxolan-2-ylmethyl)amino]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 23768567
(2R)-N-(2-aminoethyl)-4-[cyclopropyl-[(4-nitrophenyl)methyl]amino]-1-(thiophene-2-carbonyl)piperidine-2-carboxamide
CID 23885279
(2R)-N-(2-aminoethyl)-4-[benzyl(2-phenylethyl)amino]-1-(pyridine-3-carbonyl)piperidine-2-carboxamide
CID 23961673
N-(4-aminocyclohexyl)-4-[benzyl(2-morpholin-4-ylethyl)amino]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 23851007
(2R)-N-[[4-(aminomethyl)cyclohexyl]methyl]-4-[cyclopropanecarbonyl(2-phenylethyl)amino]-1-(thiophene-2-carbonyl)piperidine-2-carboxamide
CID 23736348
N-(2-aminoethyl)-1-(thiophene-2-carbonyl)piperidine-2-carboxamide
CID 119382527
N-(2-aminoethyl)-1-(2-methoxyacetyl)-4-[(4-methylphenyl)methyl-(thiophen-2-ylmethyl)amino]pyrrolidine-2-carboxamide
CID 23992530

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-4-[benzyl(2-phenylethyl)amino]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide?
The IUPAC name of N-(2-aminoethyl)-4-[benzyl(2-phenylethyl)amino]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide (CID 23990374) is N-(2-aminoethyl)-4-[benzyl(2-phenylethyl)amino]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for N-(2-aminoethyl)-4-[benzyl(2-phenylethyl)amino]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide?
The canonical SMILES for N-(2-aminoethyl)-4-[benzyl(2-phenylethyl)amino]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide is NCCNC(=O)C1CC(N(CCc2ccccc2)Cc2ccccc2)CN1C(=O)c1cccs1.
What is the InChIKey of N-(2-aminoethyl)-4-[benzyl(2-phenylethyl)amino]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide?
The InChIKey is DQMOTKWEIRNDDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O2S/c28-14-15-29-26(32)24-18-23(20-31(24)27(33)25-12-7-17-34-25)30(19-22-10-5-2-6-11-22)16-13-21-8-3-1-4-9-21/h1-12,17,23-24H,13-16,18-20,28H2,(H,29,32).
What are the key properties of N-(2-aminoethyl)-4-[benzyl(2-phenylethyl)amino]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide?
N-(2-aminoethyl)-4-[benzyl(2-phenylethyl)amino]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide has a molecular weight of 476.65 g/mol, XLogP of 3.15, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-4-[benzyl(2-phenylethyl)amino]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 23990374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).