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

C27H38N4O3 — CID 23933316

IUPACN-(2-aminoethyl)-1-(3-methoxybenzoyl)-4-[(2-methylphenyl)methyl-(2-methylpropyl)amino]pyrrolidine-2-carboxamide
SMILESCOc1cccc(C(=O)N2CC(N(Cc3ccccc3C)CC(C)C)CC2C(=O)NCCN)c1
InChIInChI=1S/C27H38N4O3/c1-19(2)16-30(17-22-9-6-5-8-20(22)3)23-15-25(26(32)29-13-12-28)31(18-23)27(33)21-10-7-11-24(14-21)34-4/h5-11,14,19,23,25H,12-13,15-18,28H2,1-4H3,(H,29,32)
InChIKeyNSGOSTKRFZKUQW-UHFFFAOYSA-N
MW466.63 g/mol
LogP2.82
Rot. Bonds10

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

N-(2-aminoethyl)-1-(3-methoxybenzoyl)-4-[(2-methylphenyl)methyl-(2-methylpropyl)amino]pyrrolidine-2-carboxamide (PubChem CID 23933316) has the molecular formula C27H38N4O3 and a molecular weight of 466.63 g/mol. Its IUPAC name is N-(2-aminoethyl)-1-(3-methoxybenzoyl)-4-[(2-methylphenyl)methyl-(2-methylpropyl)amino]pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-1-(3-methoxybenzoyl)-4-[(2-methylphenyl)methyl-(2-methylpropyl)amino]pyrrolidine-2-carboxamide
PubChem CID23933316
Molecular FormulaC27H38N4O3
Molecular Weight466.63 g/mol
Exact Mass466.29
IUPAC NameN-(2-aminoethyl)-1-(3-methoxybenzoyl)-4-[(2-methylphenyl)methyl-(2-methylpropyl)amino]pyrrolidine-2-carboxamide
SMILESCOc1cccc(C(=O)N2CC(N(Cc3ccccc3C)CC(C)C)CC2C(=O)NCCN)c1
InChIInChI=1S/C27H38N4O3/c1-19(2)16-30(17-22-9-6-5-8-20(22)3)23-15-25(26(32)29-13-12-28)31(18-23)27(33)21-10-7-11-24(14-21)34-4/h5-11,14,19,23,25H,12-13,15-18,28H2,1-4H3,(H,29,32)
InChIKeyNSGOSTKRFZKUQW-UHFFFAOYSA-N
XLogP2.82
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.63
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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-(3-methoxybenzoyl)-4-[(4-methylphenyl)methyl-(thiophen-2-ylmethyl)amino]pyrrolidine-2-carboxamide
CID 23962746
N-(2-aminoethyl)-4-[cyclopropanecarbonyl(oxolan-2-ylmethyl)amino]-1-(3-methoxybenzoyl)pyrrolidine-2-carboxamide
CID 23738249
1-acetyl-N-(2-aminoethyl)-4-[(2-methylphenyl)methyl-(2-morpholin-4-ylethyl)amino]pyrrolidine-2-carboxamide
CID 23940878
N-(2-aminoethyl)-1-(4-methylbenzoyl)-4-[2-methylpropyl-[(4-nitrophenyl)methyl]amino]pyrrolidine-2-carboxamide
CID 23905595
(2R)-1-acetyl-N-(2-aminoethyl)-4-[(2-methylphenyl)methyl-(2-phenylethyl)amino]piperidine-2-carboxamide
CID 23821442
(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
1,4-diazepan-1-yl-[1-(4-methylbenzoyl)-4-[(2-methylphenyl)methyl-(2-methylpropyl)amino]pyrrolidin-2-yl]methanone
CID 23967396
N-(2-aminoethyl)-4-[cyclopropanecarbonyl(2-methylpropyl)amino]-1-(4-fluorobenzoyl)pyrrolidine-2-carboxamide
CID 23797419

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-1-(3-methoxybenzoyl)-4-[(2-methylphenyl)methyl-(2-methylpropyl)amino]pyrrolidine-2-carboxamide?
The IUPAC name of N-(2-aminoethyl)-1-(3-methoxybenzoyl)-4-[(2-methylphenyl)methyl-(2-methylpropyl)amino]pyrrolidine-2-carboxamide (CID 23933316) is N-(2-aminoethyl)-1-(3-methoxybenzoyl)-4-[(2-methylphenyl)methyl-(2-methylpropyl)amino]pyrrolidine-2-carboxamide.
What is the SMILES notation for N-(2-aminoethyl)-1-(3-methoxybenzoyl)-4-[(2-methylphenyl)methyl-(2-methylpropyl)amino]pyrrolidine-2-carboxamide?
The canonical SMILES for N-(2-aminoethyl)-1-(3-methoxybenzoyl)-4-[(2-methylphenyl)methyl-(2-methylpropyl)amino]pyrrolidine-2-carboxamide is COc1cccc(C(=O)N2CC(N(Cc3ccccc3C)CC(C)C)CC2C(=O)NCCN)c1.
What is the InChIKey of N-(2-aminoethyl)-1-(3-methoxybenzoyl)-4-[(2-methylphenyl)methyl-(2-methylpropyl)amino]pyrrolidine-2-carboxamide?
The InChIKey is NSGOSTKRFZKUQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N4O3/c1-19(2)16-30(17-22-9-6-5-8-20(22)3)23-15-25(26(32)29-13-12-28)31(18-23)27(33)21-10-7-11-24(14-21)34-4/h5-11,14,19,23,25H,12-13,15-18,28H2,1-4H3,(H,29,32).
What are the key properties of N-(2-aminoethyl)-1-(3-methoxybenzoyl)-4-[(2-methylphenyl)methyl-(2-methylpropyl)amino]pyrrolidine-2-carboxamide?
N-(2-aminoethyl)-1-(3-methoxybenzoyl)-4-[(2-methylphenyl)methyl-(2-methylpropyl)amino]pyrrolidine-2-carboxamide has a molecular weight of 466.63 g/mol, XLogP of 2.82, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-1-(3-methoxybenzoyl)-4-[(2-methylphenyl)methyl-(2-methylpropyl)amino]pyrrolidine-2-carboxamide is sourced from PubChem (CID 23933316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).