methyl N-[2-[[(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-13-oxo-9-oxa-2-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-12-yl]methyl]pyrimidin-5-yl]carbamate

C33H37N7O4S — CID 171464811

IUPACmethyl N-[2-[[(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-13-oxo-9-oxa-2-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-12-yl]methyl]pyrimidin-5-yl]carbamate
SMILESCOC(=O)Nc1cnc(CN2C(=O)c3cccc(c3)SNc3nc(cc(-c4c(C)cccc4C)n3)OC[C@H]2CC(C)(C)C)nc1
InChIInChI=1S/C33H37N7O4S/c1-20-9-7-10-21(2)29(20)26-14-28-38-31(37-26)39-45-25-12-8-11-22(13-25)30(41)40(24(19-44-28)15-33(3,4)5)18-27-34-16-23(17-35-27)36-32(42)43-6/h7-14,16-17,24H,15,18-19H2,1-6H3,(H,36,42)(H,37,38,39)/t24-/m1/s1
InChIKeyYNVKMLXJLTWJOO-XMMPIXPASA-N
MW627.77 g/mol
LogP6.69
Rot. Bonds5

About methyl N-[2-[[(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-13-oxo-9-oxa-2-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-12-yl]methyl]pyrimidin-5-yl]carbamate

methyl N-[2-[[(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-13-oxo-9-oxa-2-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-12-yl]methyl]pyrimidin-5-yl]carbamate (PubChem CID 171464811) has the molecular formula C33H37N7O4S and a molecular weight of 627.77 g/mol. Its IUPAC name is methyl N-[2-[[(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-13-oxo-9-oxa-2-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-12-yl]methyl]pyrimidin-5-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-[[(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-13-oxo-9-oxa-2-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-12-yl]methyl]pyrimidin-5-yl]carbamate
PubChem CID171464811
Molecular FormulaC33H37N7O4S
Molecular Weight627.77 g/mol
Exact Mass627.26
IUPAC Namemethyl N-[2-[[(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-13-oxo-9-oxa-2-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-12-yl]methyl]pyrimidin-5-yl]carbamate
SMILESCOC(=O)Nc1cnc(CN2C(=O)c3cccc(c3)SNc3nc(cc(-c4c(C)cccc4C)n3)OC[C@H]2CC(C)(C)C)nc1
InChIInChI=1S/C33H37N7O4S/c1-20-9-7-10-21(2)29(20)26-14-28-38-31(37-26)39-45-25-12-8-11-22(13-25)30(41)40(24(19-44-28)15-33(3,4)5)18-27-34-16-23(17-35-27)36-32(42)43-6/h7-14,16-17,24H,15,18-19H2,1-6H3,(H,36,42)(H,37,38,39)/t24-/m1/s1
InChIKeyYNVKMLXJLTWJOO-XMMPIXPASA-N
XLogP6.69
TPSA131.46 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.77
LogP ≤ 56.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl N-[2-[[(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-13-oxo-9-oxa-2-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-12-yl]methyl]pyrimidin-5-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[[(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-13-oxo-9-oxa-2-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-12-yl]methyl]pyrimidin-5-yl]carbamate?
The IUPAC name of methyl N-[2-[[(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-13-oxo-9-oxa-2-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-12-yl]methyl]pyrimidin-5-yl]carbamate (CID 171464811) is methyl N-[2-[[(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-13-oxo-9-oxa-2-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-12-yl]methyl]pyrimidin-5-yl]carbamate.
What is the SMILES notation for methyl N-[2-[[(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-13-oxo-9-oxa-2-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-12-yl]methyl]pyrimidin-5-yl]carbamate?
The canonical SMILES for methyl N-[2-[[(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-13-oxo-9-oxa-2-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-12-yl]methyl]pyrimidin-5-yl]carbamate is COC(=O)Nc1cnc(CN2C(=O)c3cccc(c3)SNc3nc(cc(-c4c(C)cccc4C)n3)OC[C@H]2CC(C)(C)C)nc1.
What is the InChIKey of methyl N-[2-[[(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-13-oxo-9-oxa-2-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-12-yl]methyl]pyrimidin-5-yl]carbamate?
The InChIKey is YNVKMLXJLTWJOO-XMMPIXPASA-N. The full InChI is InChI=1S/C33H37N7O4S/c1-20-9-7-10-21(2)29(20)26-14-28-38-31(37-26)39-45-25-12-8-11-22(13-25)30(41)40(24(19-44-28)15-33(3,4)5)18-27-34-16-23(17-35-27)36-32(42)43-6/h7-14,16-17,24H,15,18-19H2,1-6H3,(H,36,42)(H,37,38,39)/t24-/m1/s1.
What are the key properties of methyl N-[2-[[(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-13-oxo-9-oxa-2-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-12-yl]methyl]pyrimidin-5-yl]carbamate?
methyl N-[2-[[(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-13-oxo-9-oxa-2-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-12-yl]methyl]pyrimidin-5-yl]carbamate has a molecular weight of 627.77 g/mol, XLogP of 6.69, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-[[(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-13-oxo-9-oxa-2-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-12-yl]methyl]pyrimidin-5-yl]carbamate is sourced from PubChem (CID 171464811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).