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

C25H28N4O3S2 — CID 23967393

IUPACN-(2-aminoethyl)-4-[2-phenylethyl(thiophene-2-carbonyl)amino]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
SMILESNCCNC(=O)C1CC(N(CCc2ccccc2)C(=O)c2cccs2)CN1C(=O)c1cccs1
InChIInChI=1S/C25H28N4O3S2/c26-11-12-27-23(30)20-16-19(17-29(20)25(32)22-9-5-15-34-22)28(24(31)21-8-4-14-33-21)13-10-18-6-2-1-3-7-18/h1-9,14-15,19-20H,10-13,16-17,26H2,(H,27,30)
InChIKeyAKMRPUCFXAMNOU-UHFFFAOYSA-N
MW496.66 g/mol
LogP2.85
Rot. Bonds9

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

N-(2-aminoethyl)-4-[2-phenylethyl(thiophene-2-carbonyl)amino]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide (PubChem CID 23967393) has the molecular formula C25H28N4O3S2 and a molecular weight of 496.66 g/mol. Its IUPAC name is N-(2-aminoethyl)-4-[2-phenylethyl(thiophene-2-carbonyl)amino]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-4-[2-phenylethyl(thiophene-2-carbonyl)amino]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
PubChem CID23967393
Molecular FormulaC25H28N4O3S2
Molecular Weight496.66 g/mol
Exact Mass496.16
IUPAC NameN-(2-aminoethyl)-4-[2-phenylethyl(thiophene-2-carbonyl)amino]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
SMILESNCCNC(=O)C1CC(N(CCc2ccccc2)C(=O)c2cccs2)CN1C(=O)c1cccs1
InChIInChI=1S/C25H28N4O3S2/c26-11-12-27-23(30)20-16-19(17-29(20)25(32)22-9-5-15-34-22)28(24(31)21-8-4-14-33-21)13-10-18-6-2-1-3-7-18/h1-9,14-15,19-20H,10-13,16-17,26H2,(H,27,30)
InChIKeyAKMRPUCFXAMNOU-UHFFFAOYSA-N
XLogP2.85
TPSA95.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.66
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-aminoethyl)-4-[benzyl(2-phenylethyl)amino]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 23990374
N-(2-aminoethyl)-4-[(4-nitrophenyl)methyl-(2-phenylethyl)amino]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 23764765
N-(2-aminoethyl)-4-[2-methylpropanoyl(2-methylpropyl)amino]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 23737421
(2R)-N-[[4-(aminomethyl)cyclohexyl]methyl]-4-[cyclopropanecarbonyl(2-phenylethyl)amino]-1-(thiophene-2-carbonyl)piperidine-2-carboxamide
CID 23736348
N-(4-aminocyclohexyl)-4-[2-methoxyethyl(thiophene-2-carbonyl)amino]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 23876008
N-(2-aminoethyl)-1-(thiophene-2-carbonyl)piperidine-2-carboxamide
CID 119382527
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
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-[benzyl(2-phenylethyl)amino]-1-(2-methoxyacetyl)pyrrolidine-2-carboxamide
CID 23908203
(4S)-N-benzyl-3-(thiophene-2-carbonyl)-1,3-thiazolidine-4-carboxamide
CID 809777
N-[[3-(aminomethyl)cyclohexyl]methyl]-1-(cyclopropanecarbonyl)-4-[cyclopropanecarbonyl(2-phenylethyl)amino]pyrrolidine-2-carboxamide
CID 23909179

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-4-[2-phenylethyl(thiophene-2-carbonyl)amino]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide?
The IUPAC name of N-(2-aminoethyl)-4-[2-phenylethyl(thiophene-2-carbonyl)amino]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide (CID 23967393) is N-(2-aminoethyl)-4-[2-phenylethyl(thiophene-2-carbonyl)amino]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for N-(2-aminoethyl)-4-[2-phenylethyl(thiophene-2-carbonyl)amino]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide?
The canonical SMILES for N-(2-aminoethyl)-4-[2-phenylethyl(thiophene-2-carbonyl)amino]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide is NCCNC(=O)C1CC(N(CCc2ccccc2)C(=O)c2cccs2)CN1C(=O)c1cccs1.
What is the InChIKey of N-(2-aminoethyl)-4-[2-phenylethyl(thiophene-2-carbonyl)amino]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide?
The InChIKey is AKMRPUCFXAMNOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O3S2/c26-11-12-27-23(30)20-16-19(17-29(20)25(32)22-9-5-15-34-22)28(24(31)21-8-4-14-33-21)13-10-18-6-2-1-3-7-18/h1-9,14-15,19-20H,10-13,16-17,26H2,(H,27,30).
What are the key properties of N-(2-aminoethyl)-4-[2-phenylethyl(thiophene-2-carbonyl)amino]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide?
N-(2-aminoethyl)-4-[2-phenylethyl(thiophene-2-carbonyl)amino]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide has a molecular weight of 496.66 g/mol, XLogP of 2.85, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-4-[2-phenylethyl(thiophene-2-carbonyl)amino]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 23967393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).