N-[2-[(5R,12S)-12-benzyl-4,11,14-trioxo-3,7,10,13,18,19,20-heptazatricyclo[16.2.1.05,10]henicosa-1(21),19-dien-7-yl]-2-oxoethyl]-N-(3-methylphenyl)methanesulfonamide

C31H38N8O6S — CID 131911171

IUPACN-[2-[(5R,12S)-12-benzyl-4,11,14-trioxo-3,7,10,13,18,19,20-heptazatricyclo[16.2.1.05,10]henicosa-1(21),19-dien-7-yl]-2-oxoethyl]-N-(3-methylphenyl)methanesulfonamide
SMILESCc1cccc(N(CC(=O)N2CCN3C(=O)[C@H](Cc4ccccc4)NC(=O)CCCn4cc(nn4)CNC(=O)[C@H]3C2)S(C)(=O)=O)c1
InChIInChI=1S/C31H38N8O6S/c1-22-8-6-11-25(16-22)39(46(2,44)45)21-29(41)36-14-15-38-27(20-36)30(42)32-18-24-19-37(35-34-24)13-7-12-28(40)33-26(31(38)43)17-23-9-4-3-5-10-23/h3-6,8-11,16,19,26-27H,7,12-15,17-18,20-21H2,1-2H3,(H,32,42)(H,33,40)/t26-,27+/m0/s1
InChIKeyAQIJTZVMIZPIRJ-RRPNLBNLSA-N
MW650.76 g/mol
LogP0.23
Rot. Bonds6

About N-[2-[(5R,12S)-12-benzyl-4,11,14-trioxo-3,7,10,13,18,19,20-heptazatricyclo[16.2.1.05,10]henicosa-1(21),19-dien-7-yl]-2-oxoethyl]-N-(3-methylphenyl)methanesulfonamide

N-[2-[(5R,12S)-12-benzyl-4,11,14-trioxo-3,7,10,13,18,19,20-heptazatricyclo[16.2.1.05,10]henicosa-1(21),19-dien-7-yl]-2-oxoethyl]-N-(3-methylphenyl)methanesulfonamide (PubChem CID 131911171) has the molecular formula C31H38N8O6S and a molecular weight of 650.76 g/mol. Its IUPAC name is N-[2-[(5R,12S)-12-benzyl-4,11,14-trioxo-3,7,10,13,18,19,20-heptazatricyclo[16.2.1.05,10]henicosa-1(21),19-dien-7-yl]-2-oxoethyl]-N-(3-methylphenyl)methanesulfonamide.

Molecular Properties

Compound NameN-[2-[(5R,12S)-12-benzyl-4,11,14-trioxo-3,7,10,13,18,19,20-heptazatricyclo[16.2.1.05,10]henicosa-1(21),19-dien-7-yl]-2-oxoethyl]-N-(3-methylphenyl)methanesulfonamide
PubChem CID131911171
Molecular FormulaC31H38N8O6S
Molecular Weight650.76 g/mol
Exact Mass650.26
IUPAC NameN-[2-[(5R,12S)-12-benzyl-4,11,14-trioxo-3,7,10,13,18,19,20-heptazatricyclo[16.2.1.05,10]henicosa-1(21),19-dien-7-yl]-2-oxoethyl]-N-(3-methylphenyl)methanesulfonamide
SMILESCc1cccc(N(CC(=O)N2CCN3C(=O)[C@H](Cc4ccccc4)NC(=O)CCCn4cc(nn4)CNC(=O)[C@H]3C2)S(C)(=O)=O)c1
InChIInChI=1S/C31H38N8O6S/c1-22-8-6-11-25(16-22)39(46(2,44)45)21-29(41)36-14-15-38-27(20-36)30(42)32-18-24-19-37(35-34-24)13-7-12-28(40)33-26(31(38)43)17-23-9-4-3-5-10-23/h3-6,8-11,16,19,26-27H,7,12-15,17-18,20-21H2,1-2H3,(H,32,42)(H,33,40)/t26-,27+/m0/s1
InChIKeyAQIJTZVMIZPIRJ-RRPNLBNLSA-N
XLogP0.23
TPSA166.91 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500650.76
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[2-[(5R,12S)-12-benzyl-4,11,14-trioxo-3,7,10,13,18,19,20-heptazatricyclo[16.2.1.05,10]henicosa-1(21),19-dien-7-yl]-2-oxoethyl]-N-(3-methylphenyl)methanesulfonamide with MolForge

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Related Compounds

(5R,12S)-12-benzyl-7-[2-[3-(trifluoromethyl)phenyl]acetyl]-3,7,10,13,18,19,20-heptazatricyclo[16.2.1.05,10]henicosa-1(21),19-diene-4,11,14-trione
CID 131915727
(5R,12S)-12-benzyl-7-(pyrimidine-5-carbonyl)-3,7,10,13,18,19,20-heptazatricyclo[16.2.1.05,10]henicosa-1(21),19-diene-4,11,14-trione
CID 131933511
(5R,12S)-12-benzyl-7-(oxane-4-carbonyl)-3,7,10,13,18,19,20-heptazatricyclo[16.2.1.05,10]henicosa-1(21),19-diene-4,11,14-trione
CID 131941229
(5R,12S)-12-benzyl-7-[3-(3-methoxyquinoxalin-2-yl)propanoyl]-3,7,10,13,18,19,20-heptazatricyclo[16.2.1.05,10]henicosa-1(21),19-diene-4,11,14-trione
CID 131936250
(5R,12S)-12-benzyl-7-[4-(1H-indol-3-yl)butanoyl]-3,7,10,13,18,19,20-heptazatricyclo[16.2.1.05,10]henicosa-1(21),19-diene-4,11,14-trione
CID 131950217
(5R,12S)-12-benzyl-7-[(1-methyl-2-oxoquinolin-3-yl)methyl]-3,7,10,13,18,19,20-heptazatricyclo[16.2.1.05,10]henicosa-1(21),19-diene-4,11,14-trione
CID 131935823
(5R,12S)-12-benzyl-7-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]-3,7,10,13,18,19,20-heptazatricyclo[16.2.1.05,10]henicosa-1(21),19-diene-4,11,14-trione
CID 131889109
(5R,12S)-12-benzyl-7-[[1-(4-propan-2-ylphenyl)pyrazol-4-yl]methyl]-3,7,10,13,18,19,20-heptazatricyclo[16.2.1.05,10]henicosa-1(21),19-diene-4,11,14-trione
CID 131904072
(7R,10S,13R)-7-benzyl-13-methyl-10-propan-2-yl-1,6,9,12,15,18,19-heptazabicyclo[15.2.1]icosa-17(20),18-diene-5,8,11,14-tetrone
CID 131911582
N-(3-methylphenyl)-N-[2-oxo-2-[3-(1H-pyrazol-5-yl)piperidin-1-yl]ethyl]methanesulfonamide
CID 70711144
(7R,10S,13S,16S)-16-benzyl-10-ethyl-13-[(1R)-1-hydroxyethyl]-7-(2-methylpropyl)-1,6,9,12,15,18,21,22-octazabicyclo[18.2.1]tricosa-20(23),21-diene-5,8,11,14,17-pentone
CID 131937677
(7S)-7-benzyl-1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-6,9-dione
CID 131902764

Frequently Asked Questions

What is the IUPAC name of N-[2-[(5R,12S)-12-benzyl-4,11,14-trioxo-3,7,10,13,18,19,20-heptazatricyclo[16.2.1.05,10]henicosa-1(21),19-dien-7-yl]-2-oxoethyl]-N-(3-methylphenyl)methanesulfonamide?
The IUPAC name of N-[2-[(5R,12S)-12-benzyl-4,11,14-trioxo-3,7,10,13,18,19,20-heptazatricyclo[16.2.1.05,10]henicosa-1(21),19-dien-7-yl]-2-oxoethyl]-N-(3-methylphenyl)methanesulfonamide (CID 131911171) is N-[2-[(5R,12S)-12-benzyl-4,11,14-trioxo-3,7,10,13,18,19,20-heptazatricyclo[16.2.1.05,10]henicosa-1(21),19-dien-7-yl]-2-oxoethyl]-N-(3-methylphenyl)methanesulfonamide.
What is the SMILES notation for N-[2-[(5R,12S)-12-benzyl-4,11,14-trioxo-3,7,10,13,18,19,20-heptazatricyclo[16.2.1.05,10]henicosa-1(21),19-dien-7-yl]-2-oxoethyl]-N-(3-methylphenyl)methanesulfonamide?
The canonical SMILES for N-[2-[(5R,12S)-12-benzyl-4,11,14-trioxo-3,7,10,13,18,19,20-heptazatricyclo[16.2.1.05,10]henicosa-1(21),19-dien-7-yl]-2-oxoethyl]-N-(3-methylphenyl)methanesulfonamide is Cc1cccc(N(CC(=O)N2CCN3C(=O)[C@H](Cc4ccccc4)NC(=O)CCCn4cc(nn4)CNC(=O)[C@H]3C2)S(C)(=O)=O)c1.
What is the InChIKey of N-[2-[(5R,12S)-12-benzyl-4,11,14-trioxo-3,7,10,13,18,19,20-heptazatricyclo[16.2.1.05,10]henicosa-1(21),19-dien-7-yl]-2-oxoethyl]-N-(3-methylphenyl)methanesulfonamide?
The InChIKey is AQIJTZVMIZPIRJ-RRPNLBNLSA-N. The full InChI is InChI=1S/C31H38N8O6S/c1-22-8-6-11-25(16-22)39(46(2,44)45)21-29(41)36-14-15-38-27(20-36)30(42)32-18-24-19-37(35-34-24)13-7-12-28(40)33-26(31(38)43)17-23-9-4-3-5-10-23/h3-6,8-11,16,19,26-27H,7,12-15,17-18,20-21H2,1-2H3,(H,32,42)(H,33,40)/t26-,27+/m0/s1.
What are the key properties of N-[2-[(5R,12S)-12-benzyl-4,11,14-trioxo-3,7,10,13,18,19,20-heptazatricyclo[16.2.1.05,10]henicosa-1(21),19-dien-7-yl]-2-oxoethyl]-N-(3-methylphenyl)methanesulfonamide?
N-[2-[(5R,12S)-12-benzyl-4,11,14-trioxo-3,7,10,13,18,19,20-heptazatricyclo[16.2.1.05,10]henicosa-1(21),19-dien-7-yl]-2-oxoethyl]-N-(3-methylphenyl)methanesulfonamide has a molecular weight of 650.76 g/mol, XLogP of 0.23, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5R,12S)-12-benzyl-4,11,14-trioxo-3,7,10,13,18,19,20-heptazatricyclo[16.2.1.05,10]henicosa-1(21),19-dien-7-yl]-2-oxoethyl]-N-(3-methylphenyl)methanesulfonamide is sourced from PubChem (CID 131911171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).