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

C28H34N4O3S — CID 23738632

IUPACN-(2-aminoethyl)-1-(3-methoxybenzoyl)-4-[(2-methylphenyl)methyl-(thiophen-2-ylmethyl)amino]pyrrolidine-2-carboxamide
SMILESCOc1cccc(C(=O)N2CC(N(Cc3cccs3)Cc3ccccc3C)CC2C(=O)NCCN)c1
InChIInChI=1S/C28H34N4O3S/c1-20-7-3-4-8-22(20)17-31(19-25-11-6-14-36-25)23-16-26(27(33)30-13-12-29)32(18-23)28(34)21-9-5-10-24(15-21)35-2/h3-11,14-15,23,26H,12-13,16-19,29H2,1-2H3,(H,30,33)
InChIKeyKCBPOXVGKLONAH-UHFFFAOYSA-N
MW506.67 g/mol
LogP3.43
Rot. Bonds10

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

N-(2-aminoethyl)-1-(3-methoxybenzoyl)-4-[(2-methylphenyl)methyl-(thiophen-2-ylmethyl)amino]pyrrolidine-2-carboxamide (PubChem CID 23738632) 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-[(2-methylphenyl)methyl-(thiophen-2-ylmethyl)amino]pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-1-(3-methoxybenzoyl)-4-[(2-methylphenyl)methyl-(thiophen-2-ylmethyl)amino]pyrrolidine-2-carboxamide
PubChem CID23738632
Molecular FormulaC28H34N4O3S
Molecular Weight506.67 g/mol
Exact Mass506.24
IUPAC NameN-(2-aminoethyl)-1-(3-methoxybenzoyl)-4-[(2-methylphenyl)methyl-(thiophen-2-ylmethyl)amino]pyrrolidine-2-carboxamide
SMILESCOc1cccc(C(=O)N2CC(N(Cc3cccs3)Cc3ccccc3C)CC2C(=O)NCCN)c1
InChIInChI=1S/C28H34N4O3S/c1-20-7-3-4-8-22(20)17-31(19-25-11-6-14-36-25)23-16-26(27(33)30-13-12-29)32(18-23)28(34)21-9-5-10-24(15-21)35-2/h3-11,14-15,23,26H,12-13,16-19,29H2,1-2H3,(H,30,33)
InChIKeyKCBPOXVGKLONAH-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-[(4-methylphenyl)methyl-(thiophen-2-ylmethyl)amino]pyrrolidine-2-carboxamide
CID 23962746
N-(2-aminoethyl)-1-(3-methoxybenzoyl)-4-[(2-methylphenyl)methyl-(2-methylpropyl)amino]pyrrolidine-2-carboxamide
CID 23933316
N-(2-aminoethyl)-1-(2-methoxyacetyl)-4-[(4-methylphenyl)methyl-(thiophen-2-ylmethyl)amino]pyrrolidine-2-carboxamide
CID 23992530
N-(4-aminocyclohexyl)-1-(4-fluorobenzoyl)-4-[(2-methylphenyl)methyl-(thiophen-2-ylmethyl)amino]pyrrolidine-2-carboxamide
CID 23795452
N-(2-aminoethyl)-4-[cyclopropanecarbonyl(oxolan-2-ylmethyl)amino]-1-(3-methoxybenzoyl)pyrrolidine-2-carboxamide
CID 23738249
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-methylphenyl)methyl-(2-morpholin-4-ylethyl)amino]pyrrolidine-2-carboxamide
CID 23940878
(2R)-N-(2-aminoethyl)-4-[(4-cyanophenyl)methyl-[(3-methoxyphenyl)methyl]amino]-1-(4-methylbenzoyl)piperidine-2-carboxamide
CID 23792648
[4-[(3-methoxyphenyl)methyl-[(2-methylphenyl)methyl]amino]-1-(pyridine-3-carbonyl)pyrrolidin-2-yl]-piperazin-1-ylmethanone
CID 23799980
(2R)-N-(2-aminoethyl)-4-[(4-cyanophenyl)methyl-[(3-methoxyphenyl)methyl]amino]-1-(pyridine-3-carbonyl)piperidine-2-carboxamide
CID 23791087
(2R)-N-(2-aminoethyl)-4-[(4-fluorophenyl)methyl-[(3-methoxyphenyl)methyl]amino]-1-(pyridine-3-carbonyl)piperidine-2-carboxamide
CID 23819818
(2R)-1-acetyl-N-(2-aminoethyl)-4-[(2-methylphenyl)methyl-(2-phenylethyl)amino]piperidine-2-carboxamide
CID 23821442

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-1-(3-methoxybenzoyl)-4-[(2-methylphenyl)methyl-(thiophen-2-ylmethyl)amino]pyrrolidine-2-carboxamide?
The IUPAC name of N-(2-aminoethyl)-1-(3-methoxybenzoyl)-4-[(2-methylphenyl)methyl-(thiophen-2-ylmethyl)amino]pyrrolidine-2-carboxamide (CID 23738632) is N-(2-aminoethyl)-1-(3-methoxybenzoyl)-4-[(2-methylphenyl)methyl-(thiophen-2-ylmethyl)amino]pyrrolidine-2-carboxamide.
What is the SMILES notation for N-(2-aminoethyl)-1-(3-methoxybenzoyl)-4-[(2-methylphenyl)methyl-(thiophen-2-ylmethyl)amino]pyrrolidine-2-carboxamide?
The canonical SMILES for N-(2-aminoethyl)-1-(3-methoxybenzoyl)-4-[(2-methylphenyl)methyl-(thiophen-2-ylmethyl)amino]pyrrolidine-2-carboxamide is COc1cccc(C(=O)N2CC(N(Cc3cccs3)Cc3ccccc3C)CC2C(=O)NCCN)c1.
What is the InChIKey of N-(2-aminoethyl)-1-(3-methoxybenzoyl)-4-[(2-methylphenyl)methyl-(thiophen-2-ylmethyl)amino]pyrrolidine-2-carboxamide?
The InChIKey is KCBPOXVGKLONAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O3S/c1-20-7-3-4-8-22(20)17-31(19-25-11-6-14-36-25)23-16-26(27(33)30-13-12-29)32(18-23)28(34)21-9-5-10-24(15-21)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-[(2-methylphenyl)methyl-(thiophen-2-ylmethyl)amino]pyrrolidine-2-carboxamide?
N-(2-aminoethyl)-1-(3-methoxybenzoyl)-4-[(2-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-[(2-methylphenyl)methyl-(thiophen-2-ylmethyl)amino]pyrrolidine-2-carboxamide is sourced from PubChem (CID 23738632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).