(1R,2S,5S,6R,7R)-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-3-(3-methylbutyl)-6-N-(3-methylsulfanylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

C30H41N3O4S — CID 99750774

IUPAC(1R,2S,5S,6R,7R)-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-3-(3-methylbutyl)-6-N-(3-methylsulfanylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILESCSc1cccc(NC(=O)[C@H]2[C@H]3C=C[C@@]4(O3)[C@H]2C(=O)N(CCC(C)C)[C@@H]4C(=O)N[C@@H]2CCC[C@@H](C)[C@@H]2C)c1
InChIInChI=1S/C30H41N3O4S/c1-17(2)13-15-33-26(28(35)32-22-11-6-8-18(3)19(22)4)30-14-12-23(37-30)24(25(30)29(33)36)27(34)31-20-9-7-10-21(16-20)38-5/h7,9-10,12,14,16-19,22-26H,6,8,11,13,15H2,1-5H3,(H,31,34)(H,32,35)/t18-,19+,22-,23-,24+,25-,26-,30-/m1/s1
InChIKeyNEMCFROWYKQWFZ-HGSRQVBXSA-N
MW539.74 g/mol
LogP4.48
Rot. Bonds8

About (1R,2S,5S,6R,7R)-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-3-(3-methylbutyl)-6-N-(3-methylsulfanylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

(1R,2S,5S,6R,7R)-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-3-(3-methylbutyl)-6-N-(3-methylsulfanylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 99750774) has the molecular formula C30H41N3O4S and a molecular weight of 539.74 g/mol. Its IUPAC name is (1R,2S,5S,6R,7R)-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-3-(3-methylbutyl)-6-N-(3-methylsulfanylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

Compound Name(1R,2S,5S,6R,7R)-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-3-(3-methylbutyl)-6-N-(3-methylsulfanylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
PubChem CID99750774
Molecular FormulaC30H41N3O4S
Molecular Weight539.74 g/mol
Exact Mass539.28
IUPAC Name(1R,2S,5S,6R,7R)-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-3-(3-methylbutyl)-6-N-(3-methylsulfanylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILESCSc1cccc(NC(=O)[C@H]2[C@H]3C=C[C@@]4(O3)[C@H]2C(=O)N(CCC(C)C)[C@@H]4C(=O)N[C@@H]2CCC[C@@H](C)[C@@H]2C)c1
InChIInChI=1S/C30H41N3O4S/c1-17(2)13-15-33-26(28(35)32-22-11-6-8-18(3)19(22)4)30-14-12-23(37-30)24(25(30)29(33)36)27(34)31-20-9-7-10-21(16-20)38-5/h7,9-10,12,14,16-19,22-26H,6,8,11,13,15H2,1-5H3,(H,31,34)(H,32,35)/t18-,19+,22-,23-,24+,25-,26-,30-/m1/s1
InChIKeyNEMCFROWYKQWFZ-HGSRQVBXSA-N
XLogP4.48
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.74
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,2S,5S,6R,7R)-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-3-(3-methylbutyl)-6-N-(3-methylsulfanylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-N-(2,3-dimethylcyclohexyl)-6-N-(3-methylsulfanylphenyl)-4-oxo-3-(3-propan-2-yloxypropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 46503814
(1S,2R,5R,6S,7S)-2-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-hexyl-6-N-(3-methylsulfanylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 129437475
(1S,2R,5S,6S,7R)-6-N-(3-chlorophenyl)-2-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-(3-methylbutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 129437335
(1S,2R,5R,6S,7S)-2-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-6-N-(3-methylsulfanylphenyl)-4-oxo-3-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 129437238
3-benzyl-2-N-(2,3-dimethylcyclohexyl)-6-N-(3-methylsulfanylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 46503816
(1S,2R,5R,6S,7S)-3-[2-(cyclohexen-1-yl)ethyl]-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-6-N-(3-methylsulfanylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 99750730
(1S,2R,5S,6S,7R)-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-3-[2-(4-ethylpiperazin-1-yl)ethyl]-6-N-(3-methylsulfanylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 129435844
(1R,2S,5S,6R,7R)-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-3-[3-(4-methylpiperidin-1-yl)propyl]-6-N-(3-methylsulfanylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 99750836
(5S,7R)-2-N-cyclohexyl-3-(3-methylbutyl)-6-N-(3-methylsulfanylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 87049572
(1S,2R,5S,6S,7R)-2-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-3-[3-(4-ethylpiperazin-1-yl)propyl]-6-N-(3-methylsulfanylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 129435632
(1S,2R,5S,6S,7R)-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-3-[3-(4-ethylpiperazin-1-yl)propyl]-6-N-(3-methylsulfanylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 129435633
3-tert-butyl-2-N-(2,3-dimethylcyclohexyl)-6-N-(3-methylsulfanylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 4098089

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S,6R,7R)-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-3-(3-methylbutyl)-6-N-(3-methylsulfanylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The IUPAC name of (1R,2S,5S,6R,7R)-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-3-(3-methylbutyl)-6-N-(3-methylsulfanylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 99750774) is (1R,2S,5S,6R,7R)-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-3-(3-methylbutyl)-6-N-(3-methylsulfanylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.
What is the SMILES notation for (1R,2S,5S,6R,7R)-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-3-(3-methylbutyl)-6-N-(3-methylsulfanylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The canonical SMILES for (1R,2S,5S,6R,7R)-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-3-(3-methylbutyl)-6-N-(3-methylsulfanylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is CSc1cccc(NC(=O)[C@H]2[C@H]3C=C[C@@]4(O3)[C@H]2C(=O)N(CCC(C)C)[C@@H]4C(=O)N[C@@H]2CCC[C@@H](C)[C@@H]2C)c1.
What is the InChIKey of (1R,2S,5S,6R,7R)-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-3-(3-methylbutyl)-6-N-(3-methylsulfanylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The InChIKey is NEMCFROWYKQWFZ-HGSRQVBXSA-N. The full InChI is InChI=1S/C30H41N3O4S/c1-17(2)13-15-33-26(28(35)32-22-11-6-8-18(3)19(22)4)30-14-12-23(37-30)24(25(30)29(33)36)27(34)31-20-9-7-10-21(16-20)38-5/h7,9-10,12,14,16-19,22-26H,6,8,11,13,15H2,1-5H3,(H,31,34)(H,32,35)/t18-,19+,22-,23-,24+,25-,26-,30-/m1/s1.
What are the key properties of (1R,2S,5S,6R,7R)-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-3-(3-methylbutyl)-6-N-(3-methylsulfanylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
(1R,2S,5S,6R,7R)-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-3-(3-methylbutyl)-6-N-(3-methylsulfanylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 539.74 g/mol, XLogP of 4.48, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S,6R,7R)-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-3-(3-methylbutyl)-6-N-(3-methylsulfanylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 99750774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).