[(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

C25H32N4O7S — CID 46902276

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-(cyclohexylmethyl)carbamate
SMILESCc1ccc(S(=O)(=O)N2C[C@H]3n4c(=O)ccc(=O)n4C[C@H](OC(=O)NCC4CCCCC4)[C@@]3(O)C2)cc1
InChIInChI=1S/C25H32N4O7S/c1-17-7-9-19(10-8-17)37(34,35)27-14-20-25(33,16-27)21(15-28-22(30)11-12-23(31)29(20)28)36-24(32)26-13-18-5-3-2-4-6-18/h7-12,18,20-21,33H,2-6,13-16H2,1H3,(H,26,32)/t20-,21+,25-/m1/s1
InChIKeyWECFHXFSFWTSKQ-TYBLODHISA-N
MW532.62 g/mol
LogP0.98
Rot. Bonds5

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-(cyclohexylmethyl)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-(cyclohexylmethyl)carbamate (PubChem CID 46902276) has the molecular formula C25H32N4O7S and a molecular weight of 532.62 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-(cyclohexylmethyl)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-(cyclohexylmethyl)carbamate
PubChem CID46902276
Molecular FormulaC25H32N4O7S
Molecular Weight532.62 g/mol
Exact Mass532.20
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-(cyclohexylmethyl)carbamate
SMILESCc1ccc(S(=O)(=O)N2C[C@H]3n4c(=O)ccc(=O)n4C[C@H](OC(=O)NCC4CCCCC4)[C@@]3(O)C2)cc1
InChIInChI=1S/C25H32N4O7S/c1-17-7-9-19(10-8-17)37(34,35)27-14-20-25(33,16-27)21(15-28-22(30)11-12-23(31)29(20)28)36-24(32)26-13-18-5-3-2-4-6-18/h7-12,18,20-21,33H,2-6,13-16H2,1H3,(H,26,32)/t20-,21+,25-/m1/s1
InChIKeyWECFHXFSFWTSKQ-TYBLODHISA-N
XLogP0.98
TPSA139.94 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.62
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-(cyclohexylmethyl)carbamate with MolForge

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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-(cyclohexylmethyl)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-(cyclohexylmethyl)carbamate (CID 46902276) 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-(cyclohexylmethyl)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-(cyclohexylmethyl)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-(cyclohexylmethyl)carbamate is Cc1ccc(S(=O)(=O)N2C[C@H]3n4c(=O)ccc(=O)n4C[C@H](OC(=O)NCC4CCCCC4)[C@@]3(O)C2)cc1.
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-(cyclohexylmethyl)carbamate?
The InChIKey is WECFHXFSFWTSKQ-TYBLODHISA-N. The full InChI is InChI=1S/C25H32N4O7S/c1-17-7-9-19(10-8-17)37(34,35)27-14-20-25(33,16-27)21(15-28-22(30)11-12-23(31)29(20)28)36-24(32)26-13-18-5-3-2-4-6-18/h7-12,18,20-21,33H,2-6,13-16H2,1H3,(H,26,32)/t20-,21+,25-/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-(cyclohexylmethyl)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-(cyclohexylmethyl)carbamate has a molecular weight of 532.62 g/mol, XLogP of 0.98, 5 rotatable bonds, 2 hydrogen bond donors, and 9 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-(cyclohexylmethyl)carbamate is sourced from PubChem (CID 46902276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).