N-(2-amino-2-oxoethyl)-6-benzhydryl-5-[(2-methoxy-5-methylsulfinylphenyl)methylamino]-1-azabicyclo[2.2.2]octane-3-carboxamide

C32H38N4O4S — CID 23373742

IUPACN-(2-amino-2-oxoethyl)-6-benzhydryl-5-[(2-methoxy-5-methylsulfinylphenyl)methylamino]-1-azabicyclo[2.2.2]octane-3-carboxamide
SMILESCOc1ccc(S(C)=O)cc1CNC1C2CCN(CC2C(=O)NCC(N)=O)C1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H38N4O4S/c1-40-27-14-13-24(41(2)39)17-23(27)18-34-30-25-15-16-36(20-26(25)32(38)35-19-28(33)37)31(30)29(21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-14,17,25-26,29-31,34H,15-16,18-20H2,1-2H3,(H2,33,37)(H,35,38)
InChIKeyUEXZHNOBADHTKH-UHFFFAOYSA-N
MW574.75 g/mol
LogP2.64
Rot. Bonds11

About N-(2-amino-2-oxoethyl)-6-benzhydryl-5-[(2-methoxy-5-methylsulfinylphenyl)methylamino]-1-azabicyclo[2.2.2]octane-3-carboxamide

N-(2-amino-2-oxoethyl)-6-benzhydryl-5-[(2-methoxy-5-methylsulfinylphenyl)methylamino]-1-azabicyclo[2.2.2]octane-3-carboxamide (PubChem CID 23373742) has the molecular formula C32H38N4O4S and a molecular weight of 574.75 g/mol. Its IUPAC name is N-(2-amino-2-oxoethyl)-6-benzhydryl-5-[(2-methoxy-5-methylsulfinylphenyl)methylamino]-1-azabicyclo[2.2.2]octane-3-carboxamide.

Molecular Properties

Compound NameN-(2-amino-2-oxoethyl)-6-benzhydryl-5-[(2-methoxy-5-methylsulfinylphenyl)methylamino]-1-azabicyclo[2.2.2]octane-3-carboxamide
PubChem CID23373742
Molecular FormulaC32H38N4O4S
Molecular Weight574.75 g/mol
Exact Mass574.26
IUPAC NameN-(2-amino-2-oxoethyl)-6-benzhydryl-5-[(2-methoxy-5-methylsulfinylphenyl)methylamino]-1-azabicyclo[2.2.2]octane-3-carboxamide
SMILESCOc1ccc(S(C)=O)cc1CNC1C2CCN(CC2C(=O)NCC(N)=O)C1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H38N4O4S/c1-40-27-14-13-24(41(2)39)17-23(27)18-34-30-25-15-16-36(20-26(25)32(38)35-19-28(33)37)31(30)29(21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-14,17,25-26,29-31,34H,15-16,18-20H2,1-2H3,(H2,33,37)(H,35,38)
InChIKeyUEXZHNOBADHTKH-UHFFFAOYSA-N
XLogP2.64
TPSA113.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.75
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-(2-amino-2-oxoethyl)-6-benzhydryl-5-[(2-methoxy-5-methylsulfinylphenyl)methylamino]-1-azabicyclo[2.2.2]octane-3-carboxamide with MolForge

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Related Compounds

2-[[6-benzhydryl-5-[(2-methoxy-5-propan-2-ylphenyl)methylamino]-1-azabicyclo[2.2.2]octane-3-carbonyl]amino]acetic acid;hydrochloride
CID 67767067
(3R,4R,5S,6S)-N-(1-amino-1-oxopropan-2-yl)-6-benzhydryl-5-[(2-methoxy-5-propan-2-ylphenyl)methylamino]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 23375987
(3R,4S,5S,6S)-6-benzhydryl-5-[(2-methoxy-5-methylphenyl)methylamino]-1-azabicyclo[2.2.2]octane-3-carboxylic acid
CID 57051463
(3R,4S,5S,6S)-6-benzhydryl-5-[[2-methoxy-5-[methyl(methylsulfonyl)amino]phenyl]methylamino]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 57035720
6-benzhydryl-5-[(2,5-dimethoxyphenyl)methylamino]-N,N-dimethyl-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 70116551
(3R,4S,5S,6S)-6-benzhydryl-5-[[2-methoxy-5-(sulfamoylmethyl)phenyl]methylamino]-1-azabicyclo[2.2.2]octane-3-carboxylic acid
CID 57200918
(3R,4R,5S,6S)-6-benzhydryl-5-[(2,5-dimethoxyphenyl)methylamino]-N,N-diethyl-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 70115526
(3R,4S,5S,6S)-6-benzhydryl-5-[(5-chloro-2-methoxyphenyl)methylamino]-N,N-diethyl-1-azabicyclo[2.2.2]octane-3-carboxamide;dihydrochloride
CID 70115477
(3R,4S,5S,6R)-6-benzhydryl-N,N-diethyl-5-[(5-ethyl-2-methoxyphenyl)methylamino]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 139622231
6-benzhydryl-N,N-diethyl-5-[(5-ethyl-2-methoxyphenyl)methylamino]-1-azabicyclo[2.2.2]octane-3-carboxamide;dihydrochloride
CID 67912564
(3R,4S,5S,6R)-6-benzhydryl-N,N-diethyl-5-[(2-methoxy-5-methylsulfanylphenyl)methylamino]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 139622247
2-(1-amino-1-oxopropan-2-yl)-6-benzhydryl-5-[(2-methoxy-5-propan-2-ylphenyl)methylamino]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 139776499

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-oxoethyl)-6-benzhydryl-5-[(2-methoxy-5-methylsulfinylphenyl)methylamino]-1-azabicyclo[2.2.2]octane-3-carboxamide?
The IUPAC name of N-(2-amino-2-oxoethyl)-6-benzhydryl-5-[(2-methoxy-5-methylsulfinylphenyl)methylamino]-1-azabicyclo[2.2.2]octane-3-carboxamide (CID 23373742) is N-(2-amino-2-oxoethyl)-6-benzhydryl-5-[(2-methoxy-5-methylsulfinylphenyl)methylamino]-1-azabicyclo[2.2.2]octane-3-carboxamide.
What is the SMILES notation for N-(2-amino-2-oxoethyl)-6-benzhydryl-5-[(2-methoxy-5-methylsulfinylphenyl)methylamino]-1-azabicyclo[2.2.2]octane-3-carboxamide?
The canonical SMILES for N-(2-amino-2-oxoethyl)-6-benzhydryl-5-[(2-methoxy-5-methylsulfinylphenyl)methylamino]-1-azabicyclo[2.2.2]octane-3-carboxamide is COc1ccc(S(C)=O)cc1CNC1C2CCN(CC2C(=O)NCC(N)=O)C1C(c1ccccc1)c1ccccc1.
What is the InChIKey of N-(2-amino-2-oxoethyl)-6-benzhydryl-5-[(2-methoxy-5-methylsulfinylphenyl)methylamino]-1-azabicyclo[2.2.2]octane-3-carboxamide?
The InChIKey is UEXZHNOBADHTKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N4O4S/c1-40-27-14-13-24(41(2)39)17-23(27)18-34-30-25-15-16-36(20-26(25)32(38)35-19-28(33)37)31(30)29(21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-14,17,25-26,29-31,34H,15-16,18-20H2,1-2H3,(H2,33,37)(H,35,38).
What are the key properties of N-(2-amino-2-oxoethyl)-6-benzhydryl-5-[(2-methoxy-5-methylsulfinylphenyl)methylamino]-1-azabicyclo[2.2.2]octane-3-carboxamide?
N-(2-amino-2-oxoethyl)-6-benzhydryl-5-[(2-methoxy-5-methylsulfinylphenyl)methylamino]-1-azabicyclo[2.2.2]octane-3-carboxamide has a molecular weight of 574.75 g/mol, XLogP of 2.64, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-oxoethyl)-6-benzhydryl-5-[(2-methoxy-5-methylsulfinylphenyl)methylamino]-1-azabicyclo[2.2.2]octane-3-carboxamide is sourced from PubChem (CID 23373742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).