(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

C34H48N4O4S — CID 99750836

IUPAC(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
SMILESCSc1cccc(NC(=O)[C@H]2[C@H]3C=C[C@@]4(O3)[C@H]2C(=O)N(CCCN2CCC(C)CC2)[C@@H]4C(=O)N[C@@H]2CCC[C@@H](C)[C@@H]2C)c1
InChIInChI=1S/C34H48N4O4S/c1-21-13-18-37(19-14-21)16-7-17-38-30(32(40)36-26-11-5-8-22(2)23(26)3)34-15-12-27(42-34)28(29(34)33(38)41)31(39)35-24-9-6-10-25(20-24)43-4/h6,9-10,12,15,20-23,26-30H,5,7-8,11,13-14,16-19H2,1-4H3,(H,35,39)(H,36,40)/t22-,23+,26-,27-,28+,29-,30-,34-/m1/s1
InChIKeyCNTSPVBRDQNULK-RSHMERMDSA-N
MW608.85 g/mol
LogP4.56
Rot. Bonds9

About (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

(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 (PubChem CID 99750836) has the molecular formula C34H48N4O4S and a molecular weight of 608.85 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID99750836
Molecular FormulaC34H48N4O4S
Molecular Weight608.85 g/mol
Exact Mass608.34
IUPAC Name(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
SMILESCSc1cccc(NC(=O)[C@H]2[C@H]3C=C[C@@]4(O3)[C@H]2C(=O)N(CCCN2CCC(C)CC2)[C@@H]4C(=O)N[C@@H]2CCC[C@@H](C)[C@@H]2C)c1
InChIInChI=1S/C34H48N4O4S/c1-21-13-18-37(19-14-21)16-7-17-38-30(32(40)36-26-11-5-8-22(2)23(26)3)34-15-12-27(42-34)28(29(34)33(38)41)31(39)35-24-9-6-10-25(20-24)43-4/h6,9-10,12,15,20-23,26-30H,5,7-8,11,13-14,16-19H2,1-4H3,(H,35,39)(H,36,40)/t22-,23+,26-,27-,28+,29-,30-,34-/m1/s1
InChIKeyCNTSPVBRDQNULK-RSHMERMDSA-N
XLogP4.56
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.85
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(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 with MolForge

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Related Compounds

(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
(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)-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
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
(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
(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
(5S,7R)-2-N-(2,3-dimethylcyclohexyl)-6-N-(3-methylphenyl)-4-oxo-3-(3-pyrrolidin-1-ylpropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 87049105
(1S,2R,5S,6S,7R)-6-N-(3-chlorophenyl)-2-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-4-oxo-3-(3-pyrrolidin-1-ylpropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 129437031
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)-2-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-[3-(4-ethylpiperazin-1-yl)propyl]-6-N-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 129436716
2-N-(2,3-dimethylcyclohexyl)-3-(4-methylcyclohexyl)-6-N-(3-methylsulfanylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 4075944

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CSc1cccc(NC(=O)[C@H]2[C@H]3C=C[C@@]4(O3)[C@H]2C(=O)N(CCCN2CCC(C)CC2)[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-(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?
The InChIKey is CNTSPVBRDQNULK-RSHMERMDSA-N. The full InChI is InChI=1S/C34H48N4O4S/c1-21-13-18-37(19-14-21)16-7-17-38-30(32(40)36-26-11-5-8-22(2)23(26)3)34-15-12-27(42-34)28(29(34)33(38)41)31(39)35-24-9-6-10-25(20-24)43-4/h6,9-10,12,15,20-23,26-30H,5,7-8,11,13-14,16-19H2,1-4H3,(H,35,39)(H,36,40)/t22-,23+,26-,27-,28+,29-,30-,34-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 608.85 g/mol, XLogP of 4.56, 9 rotatable bonds, 2 hydrogen bond donors, and 6 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-(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 is sourced from PubChem (CID 99750836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).