N-(2-aminoethyl)-1-(4-fluorobenzoyl)-4-[(4-nitrophenyl)methyl-(thiophen-2-ylmethyl)amino]pyrrolidine-2-carboxamide

C26H28FN5O4S — CID 23732167

IUPACN-(2-aminoethyl)-1-(4-fluorobenzoyl)-4-[(4-nitrophenyl)methyl-(thiophen-2-ylmethyl)amino]pyrrolidine-2-carboxamide
SMILESNCCNC(=O)C1CC(N(Cc2ccc([N+](=O)[O-])cc2)Cc2cccs2)CN1C(=O)c1ccc(F)cc1
InChIInChI=1S/C26H28FN5O4S/c27-20-7-5-19(6-8-20)26(34)31-16-22(14-24(31)25(33)29-12-11-28)30(17-23-2-1-13-37-23)15-18-3-9-21(10-4-18)32(35)36/h1-10,13,22,24H,11-12,14-17,28H2,(H,29,33)
InChIKeyLRHIWIAXOFXPEA-UHFFFAOYSA-N
MW525.61 g/mol
LogP3.16
Rot. Bonds10

About N-(2-aminoethyl)-1-(4-fluorobenzoyl)-4-[(4-nitrophenyl)methyl-(thiophen-2-ylmethyl)amino]pyrrolidine-2-carboxamide

N-(2-aminoethyl)-1-(4-fluorobenzoyl)-4-[(4-nitrophenyl)methyl-(thiophen-2-ylmethyl)amino]pyrrolidine-2-carboxamide (PubChem CID 23732167) has the molecular formula C26H28FN5O4S and a molecular weight of 525.61 g/mol. Its IUPAC name is N-(2-aminoethyl)-1-(4-fluorobenzoyl)-4-[(4-nitrophenyl)methyl-(thiophen-2-ylmethyl)amino]pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-1-(4-fluorobenzoyl)-4-[(4-nitrophenyl)methyl-(thiophen-2-ylmethyl)amino]pyrrolidine-2-carboxamide
PubChem CID23732167
Molecular FormulaC26H28FN5O4S
Molecular Weight525.61 g/mol
Exact Mass525.18
IUPAC NameN-(2-aminoethyl)-1-(4-fluorobenzoyl)-4-[(4-nitrophenyl)methyl-(thiophen-2-ylmethyl)amino]pyrrolidine-2-carboxamide
SMILESNCCNC(=O)C1CC(N(Cc2ccc([N+](=O)[O-])cc2)Cc2cccs2)CN1C(=O)c1ccc(F)cc1
InChIInChI=1S/C26H28FN5O4S/c27-20-7-5-19(6-8-20)26(34)31-16-22(14-24(31)25(33)29-12-11-28)30(17-23-2-1-13-37-23)15-18-3-9-21(10-4-18)32(35)36/h1-10,13,22,24H,11-12,14-17,28H2,(H,29,33)
InChIKeyLRHIWIAXOFXPEA-UHFFFAOYSA-N
XLogP3.16
TPSA121.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.61
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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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)-1-(4-methylbenzoyl)-4-[2-methylpropyl-[(4-nitrophenyl)methyl]amino]pyrrolidine-2-carboxamide
CID 23905595
N-(2-aminoethyl)-4-[2-morpholin-4-ylethyl-[(4-nitrophenyl)methyl]amino]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 23791721
N-(2-aminoethyl)-1-(3-methoxybenzoyl)-4-[(4-methylphenyl)methyl-(thiophen-2-ylmethyl)amino]pyrrolidine-2-carboxamide
CID 23962746
N-(2-aminoethyl)-1-(2-methoxyacetyl)-4-[(4-methylphenyl)methyl-(thiophen-2-ylmethyl)amino]pyrrolidine-2-carboxamide
CID 23992530
(2R)-N-(2-aminoethyl)-4-[cyclopropyl-[(4-nitrophenyl)methyl]amino]-1-(thiophene-2-carbonyl)piperidine-2-carboxamide
CID 23885279
(2R)-N-[[4-(aminomethyl)cyclohexyl]methyl]-1-(4-fluorobenzoyl)-4-[(4-methylphenyl)methyl-(thiophen-2-ylmethyl)amino]piperidine-2-carboxamide
CID 23995677
1-acetyl-N-(2-aminoethyl)-4-[2-morpholin-4-ylethyl-[(4-nitrophenyl)methyl]amino]pyrrolidine-2-carboxamide
CID 23908602
N-(2-aminoethyl)-4-[benzyl(2-phenylethyl)amino]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 23990374
N-(2-aminoethyl)-1-(3-methoxybenzoyl)-4-[(2-methylphenyl)methyl-(thiophen-2-ylmethyl)amino]pyrrolidine-2-carboxamide
CID 23738632
N-(4-aminocyclohexyl)-1-(4-fluorobenzoyl)-4-[(2-methylphenyl)methyl-(thiophen-2-ylmethyl)amino]pyrrolidine-2-carboxamide
CID 23795452
(2R)-N-[[4-(aminomethyl)cyclohexyl]methyl]-4-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-1-(pyridine-3-carbonyl)piperidine-2-carboxamide
CID 23819346

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-1-(4-fluorobenzoyl)-4-[(4-nitrophenyl)methyl-(thiophen-2-ylmethyl)amino]pyrrolidine-2-carboxamide?
The IUPAC name of N-(2-aminoethyl)-1-(4-fluorobenzoyl)-4-[(4-nitrophenyl)methyl-(thiophen-2-ylmethyl)amino]pyrrolidine-2-carboxamide (CID 23732167) is N-(2-aminoethyl)-1-(4-fluorobenzoyl)-4-[(4-nitrophenyl)methyl-(thiophen-2-ylmethyl)amino]pyrrolidine-2-carboxamide.
What is the SMILES notation for N-(2-aminoethyl)-1-(4-fluorobenzoyl)-4-[(4-nitrophenyl)methyl-(thiophen-2-ylmethyl)amino]pyrrolidine-2-carboxamide?
The canonical SMILES for N-(2-aminoethyl)-1-(4-fluorobenzoyl)-4-[(4-nitrophenyl)methyl-(thiophen-2-ylmethyl)amino]pyrrolidine-2-carboxamide is NCCNC(=O)C1CC(N(Cc2ccc([N+](=O)[O-])cc2)Cc2cccs2)CN1C(=O)c1ccc(F)cc1.
What is the InChIKey of N-(2-aminoethyl)-1-(4-fluorobenzoyl)-4-[(4-nitrophenyl)methyl-(thiophen-2-ylmethyl)amino]pyrrolidine-2-carboxamide?
The InChIKey is LRHIWIAXOFXPEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN5O4S/c27-20-7-5-19(6-8-20)26(34)31-16-22(14-24(31)25(33)29-12-11-28)30(17-23-2-1-13-37-23)15-18-3-9-21(10-4-18)32(35)36/h1-10,13,22,24H,11-12,14-17,28H2,(H,29,33).
What are the key properties of N-(2-aminoethyl)-1-(4-fluorobenzoyl)-4-[(4-nitrophenyl)methyl-(thiophen-2-ylmethyl)amino]pyrrolidine-2-carboxamide?
N-(2-aminoethyl)-1-(4-fluorobenzoyl)-4-[(4-nitrophenyl)methyl-(thiophen-2-ylmethyl)amino]pyrrolidine-2-carboxamide has a molecular weight of 525.61 g/mol, XLogP of 3.16, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-1-(4-fluorobenzoyl)-4-[(4-nitrophenyl)methyl-(thiophen-2-ylmethyl)amino]pyrrolidine-2-carboxamide is sourced from PubChem (CID 23732167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).