2-[(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2,13-trioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-12-yl]spiro[3.3]heptane-6-carboxamide

C34H41N5O5S — CID 170401130

IUPAC2-[(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2,13-trioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-12-yl]spiro[3.3]heptane-6-carboxamide
SMILESCc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N(C1CC3(CC(C(N)=O)C3)C1)[C@H](CC(C)(C)C)CO2
InChIInChI=1S/C34H41N5O5S/c1-20-8-6-9-21(2)29(20)27-13-28-37-32(36-27)38-45(42,43)26-11-7-10-22(12-26)31(41)39(25(19-44-28)16-33(3,4)5)24-17-34(18-24)14-23(15-34)30(35)40/h6-13,23-25H,14-19H2,1-5H3,(H2,35,40)(H,36,37,38)/t23?,24?,25-,34?/m1/s1
InChIKeyPIKBMBGSNGNUFG-FGHAECIVSA-N
MW631.80 g/mol
LogP5.24
Rot. Bonds4

About 2-[(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2,13-trioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-12-yl]spiro[3.3]heptane-6-carboxamide

2-[(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2,13-trioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-12-yl]spiro[3.3]heptane-6-carboxamide (PubChem CID 170401130) has the molecular formula C34H41N5O5S and a molecular weight of 631.80 g/mol. Its IUPAC name is 2-[(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2,13-trioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-12-yl]spiro[3.3]heptane-6-carboxamide.

Molecular Properties

Compound Name2-[(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2,13-trioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-12-yl]spiro[3.3]heptane-6-carboxamide
PubChem CID170401130
Molecular FormulaC34H41N5O5S
Molecular Weight631.80 g/mol
Exact Mass631.28
IUPAC Name2-[(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2,13-trioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-12-yl]spiro[3.3]heptane-6-carboxamide
SMILESCc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N(C1CC3(CC(C(N)=O)C3)C1)[C@H](CC(C)(C)C)CO2
InChIInChI=1S/C34H41N5O5S/c1-20-8-6-9-21(2)29(20)27-13-28-37-32(36-27)38-45(42,43)26-11-7-10-22(12-26)31(41)39(25(19-44-28)16-33(3,4)5)24-17-34(18-24)14-23(15-34)30(35)40/h6-13,23-25H,14-19H2,1-5H3,(H2,35,40)(H,36,37,38)/t23?,24?,25-,34?/m1/s1
InChIKeyPIKBMBGSNGNUFG-FGHAECIVSA-N
XLogP5.24
TPSA144.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.80
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2,13-trioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-12-yl]spiro[3.3]heptane-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2,13-trioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-12-yl]spiro[3.3]heptane-6-carboxamide?
The IUPAC name of 2-[(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2,13-trioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-12-yl]spiro[3.3]heptane-6-carboxamide (CID 170401130) is 2-[(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2,13-trioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-12-yl]spiro[3.3]heptane-6-carboxamide.
What is the SMILES notation for 2-[(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2,13-trioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-12-yl]spiro[3.3]heptane-6-carboxamide?
The canonical SMILES for 2-[(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2,13-trioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-12-yl]spiro[3.3]heptane-6-carboxamide is Cc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N(C1CC3(CC(C(N)=O)C3)C1)[C@H](CC(C)(C)C)CO2.
What is the InChIKey of 2-[(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2,13-trioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-12-yl]spiro[3.3]heptane-6-carboxamide?
The InChIKey is PIKBMBGSNGNUFG-FGHAECIVSA-N. The full InChI is InChI=1S/C34H41N5O5S/c1-20-8-6-9-21(2)29(20)27-13-28-37-32(36-27)38-45(42,43)26-11-7-10-22(12-26)31(41)39(25(19-44-28)16-33(3,4)5)24-17-34(18-24)14-23(15-34)30(35)40/h6-13,23-25H,14-19H2,1-5H3,(H2,35,40)(H,36,37,38)/t23?,24?,25-,34?/m1/s1.
What are the key properties of 2-[(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2,13-trioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-12-yl]spiro[3.3]heptane-6-carboxamide?
2-[(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2,13-trioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-12-yl]spiro[3.3]heptane-6-carboxamide has a molecular weight of 631.80 g/mol, XLogP of 5.24, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2,13-trioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-12-yl]spiro[3.3]heptane-6-carboxamide is sourced from PubChem (CID 170401130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).