[(2R,6R,7S)-6-hydroxy-4-(4-methylphenyl)sulfonyl-10,13-dioxo-1,4,9-triazatricyclo[7.4.0.02,6]tridec-11-en-7-yl] N-[(3,4-dimethoxyphenyl)methyl]carbamate

C27H30N4O9S — CID 46902279

IUPAC[(2R,6R,7S)-6-hydroxy-4-(4-methylphenyl)sulfonyl-10,13-dioxo-1,4,9-triazatricyclo[7.4.0.02,6]tridec-11-en-7-yl] N-[(3,4-dimethoxyphenyl)methyl]carbamate
SMILESCOc1ccc(CNC(=O)O[C@H]2Cn3c(=O)ccc(=O)n3[C@@H]3CN(S(=O)(=O)c4ccc(C)cc4)C[C@]23O)cc1OC
InChIInChI=1S/C27H30N4O9S/c1-17-4-7-19(8-5-17)41(36,37)29-14-22-27(35,16-29)23(15-30-24(32)10-11-25(33)31(22)30)40-26(34)28-13-18-6-9-20(38-2)21(12-18)39-3/h4-12,22-23,35H,13-16H2,1-3H3,(H,28,34)/t22-,23+,27-/m1/s1
InChIKeySAEZRIOVEDHTPT-QSEAXJEQSA-N
MW586.62 g/mol
LogP0.62
Rot. Bonds7

About [(2R,6R,7S)-6-hydroxy-4-(4-methylphenyl)sulfonyl-10,13-dioxo-1,4,9-triazatricyclo[7.4.0.02,6]tridec-11-en-7-yl] N-[(3,4-dimethoxyphenyl)methyl]carbamate

[(2R,6R,7S)-6-hydroxy-4-(4-methylphenyl)sulfonyl-10,13-dioxo-1,4,9-triazatricyclo[7.4.0.02,6]tridec-11-en-7-yl] N-[(3,4-dimethoxyphenyl)methyl]carbamate (PubChem CID 46902279) has the molecular formula C27H30N4O9S and a molecular weight of 586.62 g/mol. Its IUPAC name is [(2R,6R,7S)-6-hydroxy-4-(4-methylphenyl)sulfonyl-10,13-dioxo-1,4,9-triazatricyclo[7.4.0.02,6]tridec-11-en-7-yl] N-[(3,4-dimethoxyphenyl)methyl]carbamate.

Molecular Properties

Compound Name[(2R,6R,7S)-6-hydroxy-4-(4-methylphenyl)sulfonyl-10,13-dioxo-1,4,9-triazatricyclo[7.4.0.02,6]tridec-11-en-7-yl] N-[(3,4-dimethoxyphenyl)methyl]carbamate
PubChem CID46902279
Molecular FormulaC27H30N4O9S
Molecular Weight586.62 g/mol
Exact Mass586.17
IUPAC Name[(2R,6R,7S)-6-hydroxy-4-(4-methylphenyl)sulfonyl-10,13-dioxo-1,4,9-triazatricyclo[7.4.0.02,6]tridec-11-en-7-yl] N-[(3,4-dimethoxyphenyl)methyl]carbamate
SMILESCOc1ccc(CNC(=O)O[C@H]2Cn3c(=O)ccc(=O)n3[C@@H]3CN(S(=O)(=O)c4ccc(C)cc4)C[C@]23O)cc1OC
InChIInChI=1S/C27H30N4O9S/c1-17-4-7-19(8-5-17)41(36,37)29-14-22-27(35,16-29)23(15-30-24(32)10-11-25(33)31(22)30)40-26(34)28-13-18-6-9-20(38-2)21(12-18)39-3/h4-12,22-23,35H,13-16H2,1-3H3,(H,28,34)/t22-,23+,27-/m1/s1
InChIKeySAEZRIOVEDHTPT-QSEAXJEQSA-N
XLogP0.62
TPSA158.40 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.62
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze [(2R,6R,7S)-6-hydroxy-4-(4-methylphenyl)sulfonyl-10,13-dioxo-1,4,9-triazatricyclo[7.4.0.02,6]tridec-11-en-7-yl] N-[(3,4-dimethoxyphenyl)methyl]carbamate with MolForge

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Related Compounds

[(2R,6R,7S)-6-hydroxy-4-(4-methylphenyl)sulfonyl-10,13-dioxo-1,4,9-triazatricyclo[7.4.0.02,6]tridec-11-en-7-yl] N-(cyclohexylmethyl)carbamate
CID 46902276
dimethyl (4R,5S,7S,7aS)-7-[(3,4-dimethoxyphenyl)methylcarbamoyloxy]-7a-hydroxy-2-(4-methylphenyl)sulfonyl-3,3a,4,5,6,7-hexahydro-1H-isoindole-4,5-dicarboxylate
CID 46902271
[(3R,4S)-4-(3,4-dimethoxyphenyl)-4-ethyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl] acetate
CID 10411343
N-[(3,4-dimethoxyphenyl)methyl]-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 43872913
N'-[(3,4-dimethoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]oxamide
CID 108984830
(3R)-1-(4-chlorophenyl)sulfonyl-N-[(3,4-dimethoxyphenyl)methyl]piperidine-3-carboxamide
CID 28549718
(3S)-N-[(3,4-dimethoxyphenyl)methyl]-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 28550070
N-[(3,4-dimethoxyphenyl)methyl]-2-[4-(4-methylpiperidin-1-yl)sulfonylphenoxy]acetamide
CID 28554635
N-[(3,4-dimethoxyphenyl)methyl]-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 43872870
N-[(3,4-dimethoxyphenyl)methyl]-2-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]acetamide
CID 72905576
dipropan-2-yl (4S,4aR,7aR)-4-(cyclopentylcarbamoyloxy)-4a-hydroxy-6-(4-methylphenyl)sulfonyl-4,5,7,7a-tetrahydro-3H-pyrrolo[3,4-c]pyridazine-1,2-dicarboxylate
CID 46902245
(3S)-1-(2-methoxy-5-methylphenyl)sulfonyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]piperidine-3-carboxamide
CID 94861855

Frequently Asked Questions

What is the IUPAC name of [(2R,6R,7S)-6-hydroxy-4-(4-methylphenyl)sulfonyl-10,13-dioxo-1,4,9-triazatricyclo[7.4.0.02,6]tridec-11-en-7-yl] N-[(3,4-dimethoxyphenyl)methyl]carbamate?
The IUPAC name of [(2R,6R,7S)-6-hydroxy-4-(4-methylphenyl)sulfonyl-10,13-dioxo-1,4,9-triazatricyclo[7.4.0.02,6]tridec-11-en-7-yl] N-[(3,4-dimethoxyphenyl)methyl]carbamate (CID 46902279) is [(2R,6R,7S)-6-hydroxy-4-(4-methylphenyl)sulfonyl-10,13-dioxo-1,4,9-triazatricyclo[7.4.0.02,6]tridec-11-en-7-yl] N-[(3,4-dimethoxyphenyl)methyl]carbamate.
What is the SMILES notation for [(2R,6R,7S)-6-hydroxy-4-(4-methylphenyl)sulfonyl-10,13-dioxo-1,4,9-triazatricyclo[7.4.0.02,6]tridec-11-en-7-yl] N-[(3,4-dimethoxyphenyl)methyl]carbamate?
The canonical SMILES for [(2R,6R,7S)-6-hydroxy-4-(4-methylphenyl)sulfonyl-10,13-dioxo-1,4,9-triazatricyclo[7.4.0.02,6]tridec-11-en-7-yl] N-[(3,4-dimethoxyphenyl)methyl]carbamate is COc1ccc(CNC(=O)O[C@H]2Cn3c(=O)ccc(=O)n3[C@@H]3CN(S(=O)(=O)c4ccc(C)cc4)C[C@]23O)cc1OC.
What is the InChIKey of [(2R,6R,7S)-6-hydroxy-4-(4-methylphenyl)sulfonyl-10,13-dioxo-1,4,9-triazatricyclo[7.4.0.02,6]tridec-11-en-7-yl] N-[(3,4-dimethoxyphenyl)methyl]carbamate?
The InChIKey is SAEZRIOVEDHTPT-QSEAXJEQSA-N. The full InChI is InChI=1S/C27H30N4O9S/c1-17-4-7-19(8-5-17)41(36,37)29-14-22-27(35,16-29)23(15-30-24(32)10-11-25(33)31(22)30)40-26(34)28-13-18-6-9-20(38-2)21(12-18)39-3/h4-12,22-23,35H,13-16H2,1-3H3,(H,28,34)/t22-,23+,27-/m1/s1.
What are the key properties of [(2R,6R,7S)-6-hydroxy-4-(4-methylphenyl)sulfonyl-10,13-dioxo-1,4,9-triazatricyclo[7.4.0.02,6]tridec-11-en-7-yl] N-[(3,4-dimethoxyphenyl)methyl]carbamate?
[(2R,6R,7S)-6-hydroxy-4-(4-methylphenyl)sulfonyl-10,13-dioxo-1,4,9-triazatricyclo[7.4.0.02,6]tridec-11-en-7-yl] N-[(3,4-dimethoxyphenyl)methyl]carbamate has a molecular weight of 586.62 g/mol, XLogP of 0.62, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,6R,7S)-6-hydroxy-4-(4-methylphenyl)sulfonyl-10,13-dioxo-1,4,9-triazatricyclo[7.4.0.02,6]tridec-11-en-7-yl] N-[(3,4-dimethoxyphenyl)methyl]carbamate is sourced from PubChem (CID 46902279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).