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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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).