N-(2-aminoethyl)-1-(4-methylbenzoyl)-4-[2-methylpropyl-[(4-nitrophenyl)methyl]amino]pyrrolidine-2-carboxamide

C26H35N5O4 — CID 23905595

IUPACN-(2-aminoethyl)-1-(4-methylbenzoyl)-4-[2-methylpropyl-[(4-nitrophenyl)methyl]amino]pyrrolidine-2-carboxamide
SMILESCc1ccc(C(=O)N2CC(N(Cc3ccc([N+](=O)[O-])cc3)CC(C)C)CC2C(=O)NCCN)cc1
InChIInChI=1S/C26H35N5O4/c1-18(2)15-29(16-20-6-10-22(11-7-20)31(34)35)23-14-24(25(32)28-13-12-27)30(17-23)26(33)21-8-4-19(3)5-9-21/h4-11,18,23-24H,12-17,27H2,1-3H3,(H,28,32)
InChIKeyIQWHLTWRJXFHSG-UHFFFAOYSA-N
MW481.60 g/mol
LogP2.72
Rot. Bonds10

About N-(2-aminoethyl)-1-(4-methylbenzoyl)-4-[2-methylpropyl-[(4-nitrophenyl)methyl]amino]pyrrolidine-2-carboxamide

N-(2-aminoethyl)-1-(4-methylbenzoyl)-4-[2-methylpropyl-[(4-nitrophenyl)methyl]amino]pyrrolidine-2-carboxamide (PubChem CID 23905595) has the molecular formula C26H35N5O4 and a molecular weight of 481.60 g/mol. Its IUPAC name is N-(2-aminoethyl)-1-(4-methylbenzoyl)-4-[2-methylpropyl-[(4-nitrophenyl)methyl]amino]pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-1-(4-methylbenzoyl)-4-[2-methylpropyl-[(4-nitrophenyl)methyl]amino]pyrrolidine-2-carboxamide
PubChem CID23905595
Molecular FormulaC26H35N5O4
Molecular Weight481.60 g/mol
Exact Mass481.27
IUPAC NameN-(2-aminoethyl)-1-(4-methylbenzoyl)-4-[2-methylpropyl-[(4-nitrophenyl)methyl]amino]pyrrolidine-2-carboxamide
SMILESCc1ccc(C(=O)N2CC(N(Cc3ccc([N+](=O)[O-])cc3)CC(C)C)CC2C(=O)NCCN)cc1
InChIInChI=1S/C26H35N5O4/c1-18(2)15-29(16-20-6-10-22(11-7-20)31(34)35)23-14-24(25(32)28-13-12-27)30(17-23)26(33)21-8-4-19(3)5-9-21/h4-11,18,23-24H,12-17,27H2,1-3H3,(H,28,32)
InChIKeyIQWHLTWRJXFHSG-UHFFFAOYSA-N
XLogP2.72
TPSA121.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.60
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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)-1-(4-fluorobenzoyl)-4-[(4-nitrophenyl)methyl-(thiophen-2-ylmethyl)amino]pyrrolidine-2-carboxamide
CID 23732167
1-acetyl-N-(2-aminoethyl)-4-[2-morpholin-4-ylethyl-[(4-nitrophenyl)methyl]amino]pyrrolidine-2-carboxamide
CID 23908602
(2R)-N-(2-aminoethyl)-4-[(4-cyanophenyl)methyl-(2-methylpropyl)amino]-1-(4-fluorobenzoyl)piperidine-2-carboxamide
CID 23828202
N-(2-aminoethyl)-4-[(4-nitrophenyl)methyl-(2-phenylethyl)amino]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 23764765
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-[cyclopropanecarbonyl(2-methylpropyl)amino]-1-(4-fluorobenzoyl)pyrrolidine-2-carboxamide
CID 23797419
N-(2-aminoethyl)-1-(3-methoxybenzoyl)-4-[(2-methylphenyl)methyl-(2-methylpropyl)amino]pyrrolidine-2-carboxamide
CID 23933316
N-(2-aminoethyl)-1-(3-methoxybenzoyl)-4-[(4-methylphenyl)methyl-(thiophen-2-ylmethyl)amino]pyrrolidine-2-carboxamide
CID 23962746
(2R)-N-(2-aminoethyl)-4-[cyclopropyl-[(4-nitrophenyl)methyl]amino]-1-(thiophene-2-carbonyl)piperidine-2-carboxamide
CID 23885279
(2R)-N-(2-aminoethyl)-4-[(4-cyanophenyl)methyl-[(3-methoxyphenyl)methyl]amino]-1-(4-methylbenzoyl)piperidine-2-carboxamide
CID 23792648
(2R)-N-(4-aminocyclohexyl)-1-(cyclopropanecarbonyl)-4-[2-methylpropyl-[(4-nitrophenyl)methyl]amino]piperidine-2-carboxamide
CID 23823300
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)-1-(4-methylbenzoyl)-4-[2-methylpropyl-[(4-nitrophenyl)methyl]amino]pyrrolidine-2-carboxamide?
The IUPAC name of N-(2-aminoethyl)-1-(4-methylbenzoyl)-4-[2-methylpropyl-[(4-nitrophenyl)methyl]amino]pyrrolidine-2-carboxamide (CID 23905595) is N-(2-aminoethyl)-1-(4-methylbenzoyl)-4-[2-methylpropyl-[(4-nitrophenyl)methyl]amino]pyrrolidine-2-carboxamide.
What is the SMILES notation for N-(2-aminoethyl)-1-(4-methylbenzoyl)-4-[2-methylpropyl-[(4-nitrophenyl)methyl]amino]pyrrolidine-2-carboxamide?
The canonical SMILES for N-(2-aminoethyl)-1-(4-methylbenzoyl)-4-[2-methylpropyl-[(4-nitrophenyl)methyl]amino]pyrrolidine-2-carboxamide is Cc1ccc(C(=O)N2CC(N(Cc3ccc([N+](=O)[O-])cc3)CC(C)C)CC2C(=O)NCCN)cc1.
What is the InChIKey of N-(2-aminoethyl)-1-(4-methylbenzoyl)-4-[2-methylpropyl-[(4-nitrophenyl)methyl]amino]pyrrolidine-2-carboxamide?
The InChIKey is IQWHLTWRJXFHSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N5O4/c1-18(2)15-29(16-20-6-10-22(11-7-20)31(34)35)23-14-24(25(32)28-13-12-27)30(17-23)26(33)21-8-4-19(3)5-9-21/h4-11,18,23-24H,12-17,27H2,1-3H3,(H,28,32).
What are the key properties of N-(2-aminoethyl)-1-(4-methylbenzoyl)-4-[2-methylpropyl-[(4-nitrophenyl)methyl]amino]pyrrolidine-2-carboxamide?
N-(2-aminoethyl)-1-(4-methylbenzoyl)-4-[2-methylpropyl-[(4-nitrophenyl)methyl]amino]pyrrolidine-2-carboxamide has a molecular weight of 481.60 g/mol, XLogP of 2.72, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-1-(4-methylbenzoyl)-4-[2-methylpropyl-[(4-nitrophenyl)methyl]amino]pyrrolidine-2-carboxamide is sourced from PubChem (CID 23905595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).