(1R,2S,8S,11R,16R)-18-(3,4-dimethylphenyl)sulfonyl-11-methyl-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione

C29H45N3O4S — CID 154817067

IUPAC(1R,2S,8S,11R,16R)-18-(3,4-dimethylphenyl)sulfonyl-11-methyl-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione
SMILESCc1ccc(S(=O)(=O)N2C[C@@H]3C[C@H](C2)[C@@H]2CCCC(=O)N[C@H](C(C)C)CC[C@@H](C)CC(=O)N2C3)cc1C
InChIInChI=1S/C29H45N3O4S/c1-19(2)26-12-9-20(3)13-29(34)32-17-23-15-24(27(32)7-6-8-28(33)30-26)18-31(16-23)37(35,36)25-11-10-21(4)22(5)14-25/h10-11,14,19-20,23-24,26-27H,6-9,12-13,15-18H2,1-5H3,(H,30,33)/t20-,23+,24-,26+,27+/m1/s1
InChIKeyNVSMPLPGRDDOTI-DQAVEMKTSA-N
MW531.76 g/mol
LogP4.27
Rot. Bonds3

About (1R,2S,8S,11R,16R)-18-(3,4-dimethylphenyl)sulfonyl-11-methyl-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione

(1R,2S,8S,11R,16R)-18-(3,4-dimethylphenyl)sulfonyl-11-methyl-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione (PubChem CID 154817067) has the molecular formula C29H45N3O4S and a molecular weight of 531.76 g/mol. Its IUPAC name is (1R,2S,8S,11R,16R)-18-(3,4-dimethylphenyl)sulfonyl-11-methyl-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione.

Molecular Properties

Compound Name(1R,2S,8S,11R,16R)-18-(3,4-dimethylphenyl)sulfonyl-11-methyl-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione
PubChem CID154817067
Molecular FormulaC29H45N3O4S
Molecular Weight531.76 g/mol
Exact Mass531.31
IUPAC Name(1R,2S,8S,11R,16R)-18-(3,4-dimethylphenyl)sulfonyl-11-methyl-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione
SMILESCc1ccc(S(=O)(=O)N2C[C@@H]3C[C@H](C2)[C@@H]2CCCC(=O)N[C@H](C(C)C)CC[C@@H](C)CC(=O)N2C3)cc1C
InChIInChI=1S/C29H45N3O4S/c1-19(2)26-12-9-20(3)13-29(34)32-17-23-15-24(27(32)7-6-8-28(33)30-26)18-31(16-23)37(35,36)25-11-10-21(4)22(5)14-25/h10-11,14,19-20,23-24,26-27H,6-9,12-13,15-18H2,1-5H3,(H,30,33)/t20-,23+,24-,26+,27+/m1/s1
InChIKeyNVSMPLPGRDDOTI-DQAVEMKTSA-N
XLogP4.27
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.76
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1R,2S,8S,11R,16R)-18-(3,4-dimethylphenyl)sulfonyl-11-methyl-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione with MolForge

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Related Compounds

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CID 163334907
(1S,2S,8S,11R,16R)-18-[(4-fluorophenyl)methylsulfonyl]-11-methyl-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione
CID 163335046
(1S,2S,8S,11R,16R)-18-(cyclopentylmethylsulfonyl)-11-methyl-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione
CID 163335165
(1R,2S,8S,11R,16S)-18-(6-aminopyridine-3-carbonyl)-11-methyl-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione
CID 154818694
(1R,2S,8S,11R,16S)-18-(3H-benzimidazole-5-carbonyl)-11-methyl-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione
CID 154822485
(1S,2S,8S,11R,16S)-11-methyl-18-[(2R)-oxolane-2-carbonyl]-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione
CID 163335111
(1R,2S,8S,11R,16S)-11-methyl-8-propan-2-yl-18-(2H-triazole-4-carbonyl)-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione
CID 155493297
(1S,2S,8S,11R,16S)-11-methyl-18-[5-(2-methylpropyl)-1,2-oxazole-3-carbonyl]-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione
CID 154924184
(1S,2S,8S,11R,16S)-11-methyl-18-[3-(6-oxo-1H-pyridazin-3-yl)propanoyl]-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione
CID 163335052
(1R,2S,8S,11R,16S)-11-methyl-18-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione
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CID 154823023
(1S,2S,8S,11R,16S)-11-methyl-18-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione
CID 155971436

Frequently Asked Questions

What is the IUPAC name of (1R,2S,8S,11R,16R)-18-(3,4-dimethylphenyl)sulfonyl-11-methyl-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione?
The IUPAC name of (1R,2S,8S,11R,16R)-18-(3,4-dimethylphenyl)sulfonyl-11-methyl-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione (CID 154817067) is (1R,2S,8S,11R,16R)-18-(3,4-dimethylphenyl)sulfonyl-11-methyl-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione.
What is the SMILES notation for (1R,2S,8S,11R,16R)-18-(3,4-dimethylphenyl)sulfonyl-11-methyl-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione?
The canonical SMILES for (1R,2S,8S,11R,16R)-18-(3,4-dimethylphenyl)sulfonyl-11-methyl-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione is Cc1ccc(S(=O)(=O)N2C[C@@H]3C[C@H](C2)[C@@H]2CCCC(=O)N[C@H](C(C)C)CC[C@@H](C)CC(=O)N2C3)cc1C.
What is the InChIKey of (1R,2S,8S,11R,16R)-18-(3,4-dimethylphenyl)sulfonyl-11-methyl-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione?
The InChIKey is NVSMPLPGRDDOTI-DQAVEMKTSA-N. The full InChI is InChI=1S/C29H45N3O4S/c1-19(2)26-12-9-20(3)13-29(34)32-17-23-15-24(27(32)7-6-8-28(33)30-26)18-31(16-23)37(35,36)25-11-10-21(4)22(5)14-25/h10-11,14,19-20,23-24,26-27H,6-9,12-13,15-18H2,1-5H3,(H,30,33)/t20-,23+,24-,26+,27+/m1/s1.
What are the key properties of (1R,2S,8S,11R,16R)-18-(3,4-dimethylphenyl)sulfonyl-11-methyl-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione?
(1R,2S,8S,11R,16R)-18-(3,4-dimethylphenyl)sulfonyl-11-methyl-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione has a molecular weight of 531.76 g/mol, XLogP of 4.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,8S,11R,16R)-18-(3,4-dimethylphenyl)sulfonyl-11-methyl-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione is sourced from PubChem (CID 154817067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).