N-(4-aminocyclohexyl)-1-(cyclopropanecarbonyl)-4-[(4-nitrophenyl)methyl-(2-phenylethyl)amino]pyrrolidine-2-carboxamide

C30H39N5O4 — CID 23988309

IUPACN-(4-aminocyclohexyl)-1-(cyclopropanecarbonyl)-4-[(4-nitrophenyl)methyl-(2-phenylethyl)amino]pyrrolidine-2-carboxamide
SMILESNC1CCC(NC(=O)C2CC(N(CCc3ccccc3)Cc3ccc([N+](=O)[O-])cc3)CN2C(=O)C2CC2)CC1
InChIInChI=1S/C30H39N5O4/c31-24-10-12-25(13-11-24)32-29(36)28-18-27(20-34(28)30(37)23-8-9-23)33(17-16-21-4-2-1-3-5-21)19-22-6-14-26(15-7-22)35(38)39/h1-7,14-15,23-25,27-28H,8-13,16-20,31H2,(H,32,36)
InChIKeyRZJQQZDISXNVJG-UHFFFAOYSA-N
MW533.67 g/mol
LogP3.41
Rot. Bonds10

About N-(4-aminocyclohexyl)-1-(cyclopropanecarbonyl)-4-[(4-nitrophenyl)methyl-(2-phenylethyl)amino]pyrrolidine-2-carboxamide

N-(4-aminocyclohexyl)-1-(cyclopropanecarbonyl)-4-[(4-nitrophenyl)methyl-(2-phenylethyl)amino]pyrrolidine-2-carboxamide (PubChem CID 23988309) has the molecular formula C30H39N5O4 and a molecular weight of 533.67 g/mol. Its IUPAC name is N-(4-aminocyclohexyl)-1-(cyclopropanecarbonyl)-4-[(4-nitrophenyl)methyl-(2-phenylethyl)amino]pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-(4-aminocyclohexyl)-1-(cyclopropanecarbonyl)-4-[(4-nitrophenyl)methyl-(2-phenylethyl)amino]pyrrolidine-2-carboxamide
PubChem CID23988309
Molecular FormulaC30H39N5O4
Molecular Weight533.67 g/mol
Exact Mass533.30
IUPAC NameN-(4-aminocyclohexyl)-1-(cyclopropanecarbonyl)-4-[(4-nitrophenyl)methyl-(2-phenylethyl)amino]pyrrolidine-2-carboxamide
SMILESNC1CCC(NC(=O)C2CC(N(CCc3ccccc3)Cc3ccc([N+](=O)[O-])cc3)CN2C(=O)C2CC2)CC1
InChIInChI=1S/C30H39N5O4/c31-24-10-12-25(13-11-24)32-29(36)28-18-27(20-34(28)30(37)23-8-9-23)33(17-16-21-4-2-1-3-5-21)19-22-6-14-26(15-7-22)35(38)39/h1-7,14-15,23-25,27-28H,8-13,16-20,31H2,(H,32,36)
InChIKeyRZJQQZDISXNVJG-UHFFFAOYSA-N
XLogP3.41
TPSA121.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.67
LogP ≤ 53.41
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

(2R)-N-(4-aminocyclohexyl)-1-(cyclopropanecarbonyl)-4-[2-methylpropyl-[(4-nitrophenyl)methyl]amino]piperidine-2-carboxamide
CID 23823300
N-(4-aminocyclohexyl)-4-[benzyl(thiophen-2-ylmethyl)amino]-1-(cyclopropanecarbonyl)pyrrolidine-2-carboxamide
CID 23793310
N-(2-aminoethyl)-4-[(4-nitrophenyl)methyl-(2-phenylethyl)amino]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 23764765
(2R)-N-(4-aminocyclohexyl)-4-[(4-cyanophenyl)methyl-(2-phenylethyl)amino]-1-(4-fluorobenzoyl)piperidine-2-carboxamide
CID 23761837
N-(4-aminocyclohexyl)-1-(cyclopropanecarbonyl)-4-[(2-methylphenyl)methyl-(2-morpholin-4-ylethyl)amino]pyrrolidine-2-carboxamide
CID 23961817
(2R)-1-acetyl-N-(4-aminocyclohexyl)-4-[benzyl(2-methylpropyl)amino]piperidine-2-carboxamide
CID 23795098
N-(4-aminocyclohexyl)-4-[(4-fluorophenyl)methyl-(2-methoxyethyl)amino]-1-(2-methoxyacetyl)pyrrolidine-2-carboxamide
CID 23819307
N-(4-aminocyclohexyl)-4-[benzyl(2-morpholin-4-ylethyl)amino]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 23851007
(2R)-N-(4-aminocyclohexyl)-4-[benzyl(2-methoxyethyl)amino]-1-(4-methylbenzoyl)piperidine-2-carboxamide
CID 23989110
cyclopropyl-[2-(1,4-diazepane-1-carbonyl)-4-[2-methoxyethyl-[(4-nitrophenyl)methyl]amino]pyrrolidin-1-yl]methanone
CID 23907036
(2R)-N-(4-aminocyclohexyl)-4-[benzyl(2-methoxyethyl)amino]-1-(thiophene-2-carbonyl)piperidine-2-carboxamide
CID 23793454
N-(2-aminoethyl)-4-[benzyl(2-phenylethyl)amino]-1-(2-methoxyacetyl)pyrrolidine-2-carboxamide
CID 23908203

Frequently Asked Questions

What is the IUPAC name of N-(4-aminocyclohexyl)-1-(cyclopropanecarbonyl)-4-[(4-nitrophenyl)methyl-(2-phenylethyl)amino]pyrrolidine-2-carboxamide?
The IUPAC name of N-(4-aminocyclohexyl)-1-(cyclopropanecarbonyl)-4-[(4-nitrophenyl)methyl-(2-phenylethyl)amino]pyrrolidine-2-carboxamide (CID 23988309) is N-(4-aminocyclohexyl)-1-(cyclopropanecarbonyl)-4-[(4-nitrophenyl)methyl-(2-phenylethyl)amino]pyrrolidine-2-carboxamide.
What is the SMILES notation for N-(4-aminocyclohexyl)-1-(cyclopropanecarbonyl)-4-[(4-nitrophenyl)methyl-(2-phenylethyl)amino]pyrrolidine-2-carboxamide?
The canonical SMILES for N-(4-aminocyclohexyl)-1-(cyclopropanecarbonyl)-4-[(4-nitrophenyl)methyl-(2-phenylethyl)amino]pyrrolidine-2-carboxamide is NC1CCC(NC(=O)C2CC(N(CCc3ccccc3)Cc3ccc([N+](=O)[O-])cc3)CN2C(=O)C2CC2)CC1.
What is the InChIKey of N-(4-aminocyclohexyl)-1-(cyclopropanecarbonyl)-4-[(4-nitrophenyl)methyl-(2-phenylethyl)amino]pyrrolidine-2-carboxamide?
The InChIKey is RZJQQZDISXNVJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N5O4/c31-24-10-12-25(13-11-24)32-29(36)28-18-27(20-34(28)30(37)23-8-9-23)33(17-16-21-4-2-1-3-5-21)19-22-6-14-26(15-7-22)35(38)39/h1-7,14-15,23-25,27-28H,8-13,16-20,31H2,(H,32,36).
What are the key properties of N-(4-aminocyclohexyl)-1-(cyclopropanecarbonyl)-4-[(4-nitrophenyl)methyl-(2-phenylethyl)amino]pyrrolidine-2-carboxamide?
N-(4-aminocyclohexyl)-1-(cyclopropanecarbonyl)-4-[(4-nitrophenyl)methyl-(2-phenylethyl)amino]pyrrolidine-2-carboxamide has a molecular weight of 533.67 g/mol, XLogP of 3.41, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminocyclohexyl)-1-(cyclopropanecarbonyl)-4-[(4-nitrophenyl)methyl-(2-phenylethyl)amino]pyrrolidine-2-carboxamide is sourced from PubChem (CID 23988309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).