N-(4-aminocyclohexyl)-4-[(4-methoxybenzoyl)-(2-phenylethyl)amino]-1-(pyridine-3-carbonyl)pyrrolidine-2-carboxamide

C33H39N5O4 — CID 23879071

IUPACN-(4-aminocyclohexyl)-4-[(4-methoxybenzoyl)-(2-phenylethyl)amino]-1-(pyridine-3-carbonyl)pyrrolidine-2-carboxamide
SMILESCOc1ccc(C(=O)N(CCc2ccccc2)C2CC(C(=O)NC3CCC(N)CC3)N(C(=O)c3cccnc3)C2)cc1
InChIInChI=1S/C33H39N5O4/c1-42-29-15-9-24(10-16-29)32(40)37(19-17-23-6-3-2-4-7-23)28-20-30(31(39)36-27-13-11-26(34)12-14-27)38(22-28)33(41)25-8-5-18-35-21-25/h2-10,15-16,18,21,26-28,30H,11-14,17,19-20,22,34H2,1H3,(H,36,39)
InChIKeyGWUUVAHESHSSKE-UHFFFAOYSA-N
MW569.71 g/mol
LogP3.44
Rot. Bonds9

About N-(4-aminocyclohexyl)-4-[(4-methoxybenzoyl)-(2-phenylethyl)amino]-1-(pyridine-3-carbonyl)pyrrolidine-2-carboxamide

N-(4-aminocyclohexyl)-4-[(4-methoxybenzoyl)-(2-phenylethyl)amino]-1-(pyridine-3-carbonyl)pyrrolidine-2-carboxamide (PubChem CID 23879071) has the molecular formula C33H39N5O4 and a molecular weight of 569.71 g/mol. Its IUPAC name is N-(4-aminocyclohexyl)-4-[(4-methoxybenzoyl)-(2-phenylethyl)amino]-1-(pyridine-3-carbonyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-(4-aminocyclohexyl)-4-[(4-methoxybenzoyl)-(2-phenylethyl)amino]-1-(pyridine-3-carbonyl)pyrrolidine-2-carboxamide
PubChem CID23879071
Molecular FormulaC33H39N5O4
Molecular Weight569.71 g/mol
Exact Mass569.30
IUPAC NameN-(4-aminocyclohexyl)-4-[(4-methoxybenzoyl)-(2-phenylethyl)amino]-1-(pyridine-3-carbonyl)pyrrolidine-2-carboxamide
SMILESCOc1ccc(C(=O)N(CCc2ccccc2)C2CC(C(=O)NC3CCC(N)CC3)N(C(=O)c3cccnc3)C2)cc1
InChIInChI=1S/C33H39N5O4/c1-42-29-15-9-24(10-16-29)32(40)37(19-17-23-6-3-2-4-7-23)28-20-30(31(39)36-27-13-11-26(34)12-14-27)38(22-28)33(41)25-8-5-18-35-21-25/h2-10,15-16,18,21,26-28,30H,11-14,17,19-20,22,34H2,1H3,(H,36,39)
InChIKeyGWUUVAHESHSSKE-UHFFFAOYSA-N
XLogP3.44
TPSA117.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.71
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-(4-aminocyclohexyl)-4-[(4-methoxybenzoyl)-(2-phenylethyl)amino]-1-(pyridine-3-carbonyl)pyrrolidine-2-carboxamide with MolForge

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Related Compounds

N-(4-aminocyclohexyl)-1-(4-fluorobenzoyl)-4-[(4-methoxybenzoyl)-(2-methylpropyl)amino]pyrrolidine-2-carboxamide
CID 23991649
N-(4-aminocyclohexyl)-4-[(4-methoxybenzoyl)-(2-morpholin-4-ylethyl)amino]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 23878610
(2R)-N-(4-aminocyclohexyl)-4-[benzyl-[(3-methoxyphenyl)methyl]amino]-1-(4-methylbenzoyl)piperidine-2-carboxamide
CID 23993711
(2R)-N-(2-aminoethyl)-4-[benzyl(2-phenylethyl)amino]-1-(pyridine-3-carbonyl)piperidine-2-carboxamide
CID 23961673
N-(4-aminocyclohexyl)-4-[2-methoxyethyl(thiophene-2-carbonyl)amino]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 23876008
(2R)-N-(4-aminocyclohexyl)-4-[benzyl(2-methoxyethyl)amino]-1-(4-methylbenzoyl)piperidine-2-carboxamide
CID 23989110
(2S,4S)-N-cyclopropyl-1-(2-phenylacetyl)-4-pyridin-3-yloxypyrrolidine-2-carboxamide
CID 110199033
N-(2-methoxyethyl)-N-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]pyridine-3-carboxamide
CID 24732014
(2R)-N-(4-aminocyclohexyl)-4-[(4-cyanophenyl)methyl-(2-phenylethyl)amino]-1-(4-fluorobenzoyl)piperidine-2-carboxamide
CID 23761837
(2R)-N-(2-aminoethyl)-4-[(4-fluorophenyl)methyl-[(3-methoxyphenyl)methyl]amino]-1-(pyridine-3-carbonyl)piperidine-2-carboxamide
CID 23819818
methyl 4-(4-methoxybenzoyl)-1-(pyridine-3-carbonyl)piperazine-2-carboxylate
CID 78454993
N-(4-aminocyclohexyl)-1-(cyclopropanecarbonyl)-4-[(4-nitrophenyl)methyl-(2-phenylethyl)amino]pyrrolidine-2-carboxamide
CID 23988309

Frequently Asked Questions

What is the IUPAC name of N-(4-aminocyclohexyl)-4-[(4-methoxybenzoyl)-(2-phenylethyl)amino]-1-(pyridine-3-carbonyl)pyrrolidine-2-carboxamide?
The IUPAC name of N-(4-aminocyclohexyl)-4-[(4-methoxybenzoyl)-(2-phenylethyl)amino]-1-(pyridine-3-carbonyl)pyrrolidine-2-carboxamide (CID 23879071) is N-(4-aminocyclohexyl)-4-[(4-methoxybenzoyl)-(2-phenylethyl)amino]-1-(pyridine-3-carbonyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for N-(4-aminocyclohexyl)-4-[(4-methoxybenzoyl)-(2-phenylethyl)amino]-1-(pyridine-3-carbonyl)pyrrolidine-2-carboxamide?
The canonical SMILES for N-(4-aminocyclohexyl)-4-[(4-methoxybenzoyl)-(2-phenylethyl)amino]-1-(pyridine-3-carbonyl)pyrrolidine-2-carboxamide is COc1ccc(C(=O)N(CCc2ccccc2)C2CC(C(=O)NC3CCC(N)CC3)N(C(=O)c3cccnc3)C2)cc1.
What is the InChIKey of N-(4-aminocyclohexyl)-4-[(4-methoxybenzoyl)-(2-phenylethyl)amino]-1-(pyridine-3-carbonyl)pyrrolidine-2-carboxamide?
The InChIKey is GWUUVAHESHSSKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N5O4/c1-42-29-15-9-24(10-16-29)32(40)37(19-17-23-6-3-2-4-7-23)28-20-30(31(39)36-27-13-11-26(34)12-14-27)38(22-28)33(41)25-8-5-18-35-21-25/h2-10,15-16,18,21,26-28,30H,11-14,17,19-20,22,34H2,1H3,(H,36,39).
What are the key properties of N-(4-aminocyclohexyl)-4-[(4-methoxybenzoyl)-(2-phenylethyl)amino]-1-(pyridine-3-carbonyl)pyrrolidine-2-carboxamide?
N-(4-aminocyclohexyl)-4-[(4-methoxybenzoyl)-(2-phenylethyl)amino]-1-(pyridine-3-carbonyl)pyrrolidine-2-carboxamide has a molecular weight of 569.71 g/mol, XLogP of 3.44, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminocyclohexyl)-4-[(4-methoxybenzoyl)-(2-phenylethyl)amino]-1-(pyridine-3-carbonyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 23879071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).