N-(2-aminoethyl)-1-(3-methoxybenzoyl)-4-[(4-methylphenyl)methyl-(thiophen-2-ylmethyl)amino]pyrrolidine-2-carboxamide

C28H34N4O3S — CID 23962746

IUPACN-(2-aminoethyl)-1-(3-methoxybenzoyl)-4-[(4-methylphenyl)methyl-(thiophen-2-ylmethyl)amino]pyrrolidine-2-carboxamide
SMILESCOc1cccc(C(=O)N2CC(N(Cc3ccc(C)cc3)Cc3cccs3)CC2C(=O)NCCN)c1
InChIInChI=1S/C28H34N4O3S/c1-20-8-10-21(11-9-20)17-31(19-25-7-4-14-36-25)23-16-26(27(33)30-13-12-29)32(18-23)28(34)22-5-3-6-24(15-22)35-2/h3-11,14-15,23,26H,12-13,16-19,29H2,1-2H3,(H,30,33)
InChIKeyJJHUIZWTYGCMNR-UHFFFAOYSA-N
MW506.67 g/mol
LogP3.43
Rot. Bonds10

About N-(2-aminoethyl)-1-(3-methoxybenzoyl)-4-[(4-methylphenyl)methyl-(thiophen-2-ylmethyl)amino]pyrrolidine-2-carboxamide

N-(2-aminoethyl)-1-(3-methoxybenzoyl)-4-[(4-methylphenyl)methyl-(thiophen-2-ylmethyl)amino]pyrrolidine-2-carboxamide (PubChem CID 23962746) has the molecular formula C28H34N4O3S and a molecular weight of 506.67 g/mol. Its IUPAC name is N-(2-aminoethyl)-1-(3-methoxybenzoyl)-4-[(4-methylphenyl)methyl-(thiophen-2-ylmethyl)amino]pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-1-(3-methoxybenzoyl)-4-[(4-methylphenyl)methyl-(thiophen-2-ylmethyl)amino]pyrrolidine-2-carboxamide
PubChem CID23962746
Molecular FormulaC28H34N4O3S
Molecular Weight506.67 g/mol
Exact Mass506.24
IUPAC NameN-(2-aminoethyl)-1-(3-methoxybenzoyl)-4-[(4-methylphenyl)methyl-(thiophen-2-ylmethyl)amino]pyrrolidine-2-carboxamide
SMILESCOc1cccc(C(=O)N2CC(N(Cc3ccc(C)cc3)Cc3cccs3)CC2C(=O)NCCN)c1
InChIInChI=1S/C28H34N4O3S/c1-20-8-10-21(11-9-20)17-31(19-25-7-4-14-36-25)23-16-26(27(33)30-13-12-29)32(18-23)28(34)22-5-3-6-24(15-22)35-2/h3-11,14-15,23,26H,12-13,16-19,29H2,1-2H3,(H,30,33)
InChIKeyJJHUIZWTYGCMNR-UHFFFAOYSA-N
XLogP3.43
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.67
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-aminoethyl)-1-(3-methoxybenzoyl)-4-[(2-methylphenyl)methyl-(thiophen-2-ylmethyl)amino]pyrrolidine-2-carboxamide
CID 23738632
N-(2-aminoethyl)-1-(2-methoxyacetyl)-4-[(4-methylphenyl)methyl-(thiophen-2-ylmethyl)amino]pyrrolidine-2-carboxamide
CID 23992530
(2R)-N-(2-aminoethyl)-4-[(4-cyanophenyl)methyl-[(3-methoxyphenyl)methyl]amino]-1-(4-methylbenzoyl)piperidine-2-carboxamide
CID 23792648
N-(2-aminoethyl)-1-(3-methoxybenzoyl)-4-[(2-methylphenyl)methyl-(2-methylpropyl)amino]pyrrolidine-2-carboxamide
CID 23933316
N-(2-aminoethyl)-1-(4-fluorobenzoyl)-4-[(4-nitrophenyl)methyl-(thiophen-2-ylmethyl)amino]pyrrolidine-2-carboxamide
CID 23732167
(2R)-N-[[4-(aminomethyl)cyclohexyl]methyl]-1-(4-fluorobenzoyl)-4-[(4-methylphenyl)methyl-(thiophen-2-ylmethyl)amino]piperidine-2-carboxamide
CID 23995677
(2R)-N-(2-aminoethyl)-4-[(4-fluorophenyl)methyl-[(3-methoxyphenyl)methyl]amino]-1-(pyridine-3-carbonyl)piperidine-2-carboxamide
CID 23819818
(2R)-N-(2-aminoethyl)-4-[(4-cyanophenyl)methyl-[(3-methoxyphenyl)methyl]amino]-1-(pyridine-3-carbonyl)piperidine-2-carboxamide
CID 23791087
N-(4-aminocyclohexyl)-4-[(4-methylphenyl)methyl-(thiophen-2-ylmethyl)amino]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 23762259
N-(2-aminoethyl)-4-[cyclopropanecarbonyl(oxolan-2-ylmethyl)amino]-1-(3-methoxybenzoyl)pyrrolidine-2-carboxamide
CID 23738249
(2R)-N-(2-aminoethyl)-1-(cyclopropanecarbonyl)-4-[(4-fluorophenyl)methyl-[(3-methoxyphenyl)methyl]amino]piperidine-2-carboxamide
CID 23913504
N-(2-aminoethyl)-4-[benzyl(2-phenylethyl)amino]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 23990374

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-1-(3-methoxybenzoyl)-4-[(4-methylphenyl)methyl-(thiophen-2-ylmethyl)amino]pyrrolidine-2-carboxamide?
The IUPAC name of N-(2-aminoethyl)-1-(3-methoxybenzoyl)-4-[(4-methylphenyl)methyl-(thiophen-2-ylmethyl)amino]pyrrolidine-2-carboxamide (CID 23962746) is N-(2-aminoethyl)-1-(3-methoxybenzoyl)-4-[(4-methylphenyl)methyl-(thiophen-2-ylmethyl)amino]pyrrolidine-2-carboxamide.
What is the SMILES notation for N-(2-aminoethyl)-1-(3-methoxybenzoyl)-4-[(4-methylphenyl)methyl-(thiophen-2-ylmethyl)amino]pyrrolidine-2-carboxamide?
The canonical SMILES for N-(2-aminoethyl)-1-(3-methoxybenzoyl)-4-[(4-methylphenyl)methyl-(thiophen-2-ylmethyl)amino]pyrrolidine-2-carboxamide is COc1cccc(C(=O)N2CC(N(Cc3ccc(C)cc3)Cc3cccs3)CC2C(=O)NCCN)c1.
What is the InChIKey of N-(2-aminoethyl)-1-(3-methoxybenzoyl)-4-[(4-methylphenyl)methyl-(thiophen-2-ylmethyl)amino]pyrrolidine-2-carboxamide?
The InChIKey is JJHUIZWTYGCMNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O3S/c1-20-8-10-21(11-9-20)17-31(19-25-7-4-14-36-25)23-16-26(27(33)30-13-12-29)32(18-23)28(34)22-5-3-6-24(15-22)35-2/h3-11,14-15,23,26H,12-13,16-19,29H2,1-2H3,(H,30,33).
What are the key properties of N-(2-aminoethyl)-1-(3-methoxybenzoyl)-4-[(4-methylphenyl)methyl-(thiophen-2-ylmethyl)amino]pyrrolidine-2-carboxamide?
N-(2-aminoethyl)-1-(3-methoxybenzoyl)-4-[(4-methylphenyl)methyl-(thiophen-2-ylmethyl)amino]pyrrolidine-2-carboxamide has a molecular weight of 506.67 g/mol, XLogP of 3.43, 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-(3-methoxybenzoyl)-4-[(4-methylphenyl)methyl-(thiophen-2-ylmethyl)amino]pyrrolidine-2-carboxamide is sourced from PubChem (CID 23962746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).