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

C20H32N4O3S — CID 23737421

IUPACN-(2-aminoethyl)-4-[2-methylpropanoyl(2-methylpropyl)amino]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
SMILESCC(C)CN(C(=O)C(C)C)C1CC(C(=O)NCCN)N(C(=O)c2cccs2)C1
InChIInChI=1S/C20H32N4O3S/c1-13(2)11-23(19(26)14(3)4)15-10-16(18(25)22-8-7-21)24(12-15)20(27)17-6-5-9-28-17/h5-6,9,13-16H,7-8,10-12,21H2,1-4H3,(H,22,25)
InChIKeyVCGJKHPTIACVCV-UHFFFAOYSA-N
MW408.57 g/mol
LogP1.55
Rot. Bonds8

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

N-(2-aminoethyl)-4-[2-methylpropanoyl(2-methylpropyl)amino]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide (PubChem CID 23737421) has the molecular formula C20H32N4O3S and a molecular weight of 408.57 g/mol. Its IUPAC name is N-(2-aminoethyl)-4-[2-methylpropanoyl(2-methylpropyl)amino]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-4-[2-methylpropanoyl(2-methylpropyl)amino]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
PubChem CID23737421
Molecular FormulaC20H32N4O3S
Molecular Weight408.57 g/mol
Exact Mass408.22
IUPAC NameN-(2-aminoethyl)-4-[2-methylpropanoyl(2-methylpropyl)amino]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
SMILESCC(C)CN(C(=O)C(C)C)C1CC(C(=O)NCCN)N(C(=O)c2cccs2)C1
InChIInChI=1S/C20H32N4O3S/c1-13(2)11-23(19(26)14(3)4)15-10-16(18(25)22-8-7-21)24(12-15)20(27)17-6-5-9-28-17/h5-6,9,13-16H,7-8,10-12,21H2,1-4H3,(H,22,25)
InChIKeyVCGJKHPTIACVCV-UHFFFAOYSA-N
XLogP1.55
TPSA95.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.57
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-4-[2-methylpropanoyl(2-methylpropyl)amino]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide?
The IUPAC name of N-(2-aminoethyl)-4-[2-methylpropanoyl(2-methylpropyl)amino]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide (CID 23737421) is N-(2-aminoethyl)-4-[2-methylpropanoyl(2-methylpropyl)amino]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for N-(2-aminoethyl)-4-[2-methylpropanoyl(2-methylpropyl)amino]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide?
The canonical SMILES for N-(2-aminoethyl)-4-[2-methylpropanoyl(2-methylpropyl)amino]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide is CC(C)CN(C(=O)C(C)C)C1CC(C(=O)NCCN)N(C(=O)c2cccs2)C1.
What is the InChIKey of N-(2-aminoethyl)-4-[2-methylpropanoyl(2-methylpropyl)amino]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide?
The InChIKey is VCGJKHPTIACVCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O3S/c1-13(2)11-23(19(26)14(3)4)15-10-16(18(25)22-8-7-21)24(12-15)20(27)17-6-5-9-28-17/h5-6,9,13-16H,7-8,10-12,21H2,1-4H3,(H,22,25).
What are the key properties of N-(2-aminoethyl)-4-[2-methylpropanoyl(2-methylpropyl)amino]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide?
N-(2-aminoethyl)-4-[2-methylpropanoyl(2-methylpropyl)amino]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide has a molecular weight of 408.57 g/mol, XLogP of 1.55, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-4-[2-methylpropanoyl(2-methylpropyl)amino]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 23737421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).