N-(4-aminocyclohexyl)-1-(4-fluorobenzoyl)-4-[(4-methoxybenzoyl)-(2-methylpropyl)amino]pyrrolidine-2-carboxamide

C30H39FN4O4 — CID 23991649

IUPACN-(4-aminocyclohexyl)-1-(4-fluorobenzoyl)-4-[(4-methoxybenzoyl)-(2-methylpropyl)amino]pyrrolidine-2-carboxamide
SMILESCOc1ccc(C(=O)N(CC(C)C)C2CC(C(=O)NC3CCC(N)CC3)N(C(=O)c3ccc(F)cc3)C2)cc1
InChIInChI=1S/C30H39FN4O4/c1-19(2)17-34(29(37)21-6-14-26(39-3)15-7-21)25-16-27(28(36)33-24-12-10-23(32)11-13-24)35(18-25)30(38)20-4-8-22(31)9-5-20/h4-9,14-15,19,23-25,27H,10-13,16-18,32H2,1-3H3,(H,33,36)
InChIKeyIYSUGFMIVGSZHU-UHFFFAOYSA-N
MW538.66 g/mol
LogP3.60
Rot. Bonds8

About N-(4-aminocyclohexyl)-1-(4-fluorobenzoyl)-4-[(4-methoxybenzoyl)-(2-methylpropyl)amino]pyrrolidine-2-carboxamide

N-(4-aminocyclohexyl)-1-(4-fluorobenzoyl)-4-[(4-methoxybenzoyl)-(2-methylpropyl)amino]pyrrolidine-2-carboxamide (PubChem CID 23991649) has the molecular formula C30H39FN4O4 and a molecular weight of 538.66 g/mol. Its IUPAC name is N-(4-aminocyclohexyl)-1-(4-fluorobenzoyl)-4-[(4-methoxybenzoyl)-(2-methylpropyl)amino]pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-(4-aminocyclohexyl)-1-(4-fluorobenzoyl)-4-[(4-methoxybenzoyl)-(2-methylpropyl)amino]pyrrolidine-2-carboxamide
PubChem CID23991649
Molecular FormulaC30H39FN4O4
Molecular Weight538.66 g/mol
Exact Mass538.30
IUPAC NameN-(4-aminocyclohexyl)-1-(4-fluorobenzoyl)-4-[(4-methoxybenzoyl)-(2-methylpropyl)amino]pyrrolidine-2-carboxamide
SMILESCOc1ccc(C(=O)N(CC(C)C)C2CC(C(=O)NC3CCC(N)CC3)N(C(=O)c3ccc(F)cc3)C2)cc1
InChIInChI=1S/C30H39FN4O4/c1-19(2)17-34(29(37)21-6-14-26(39-3)15-7-21)25-16-27(28(36)33-24-12-10-23(32)11-13-24)35(18-25)30(38)20-4-8-22(31)9-5-20/h4-9,14-15,19,23-25,27H,10-13,16-18,32H2,1-3H3,(H,33,36)
InChIKeyIYSUGFMIVGSZHU-UHFFFAOYSA-N
XLogP3.60
TPSA104.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.66
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-aminocyclohexyl)-1-(4-fluorobenzoyl)-4-[(4-methoxybenzoyl)-(2-methylpropyl)amino]pyrrolidine-2-carboxamide?
The IUPAC name of N-(4-aminocyclohexyl)-1-(4-fluorobenzoyl)-4-[(4-methoxybenzoyl)-(2-methylpropyl)amino]pyrrolidine-2-carboxamide (CID 23991649) is N-(4-aminocyclohexyl)-1-(4-fluorobenzoyl)-4-[(4-methoxybenzoyl)-(2-methylpropyl)amino]pyrrolidine-2-carboxamide.
What is the SMILES notation for N-(4-aminocyclohexyl)-1-(4-fluorobenzoyl)-4-[(4-methoxybenzoyl)-(2-methylpropyl)amino]pyrrolidine-2-carboxamide?
The canonical SMILES for N-(4-aminocyclohexyl)-1-(4-fluorobenzoyl)-4-[(4-methoxybenzoyl)-(2-methylpropyl)amino]pyrrolidine-2-carboxamide is COc1ccc(C(=O)N(CC(C)C)C2CC(C(=O)NC3CCC(N)CC3)N(C(=O)c3ccc(F)cc3)C2)cc1.
What is the InChIKey of N-(4-aminocyclohexyl)-1-(4-fluorobenzoyl)-4-[(4-methoxybenzoyl)-(2-methylpropyl)amino]pyrrolidine-2-carboxamide?
The InChIKey is IYSUGFMIVGSZHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39FN4O4/c1-19(2)17-34(29(37)21-6-14-26(39-3)15-7-21)25-16-27(28(36)33-24-12-10-23(32)11-13-24)35(18-25)30(38)20-4-8-22(31)9-5-20/h4-9,14-15,19,23-25,27H,10-13,16-18,32H2,1-3H3,(H,33,36).
What are the key properties of N-(4-aminocyclohexyl)-1-(4-fluorobenzoyl)-4-[(4-methoxybenzoyl)-(2-methylpropyl)amino]pyrrolidine-2-carboxamide?
N-(4-aminocyclohexyl)-1-(4-fluorobenzoyl)-4-[(4-methoxybenzoyl)-(2-methylpropyl)amino]pyrrolidine-2-carboxamide has a molecular weight of 538.66 g/mol, XLogP of 3.60, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminocyclohexyl)-1-(4-fluorobenzoyl)-4-[(4-methoxybenzoyl)-(2-methylpropyl)amino]pyrrolidine-2-carboxamide is sourced from PubChem (CID 23991649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).