propan-2-yl N-[3-[(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]cyclobutyl]carbamate

C34H43N5O6S — CID 170401741

IUPACpropan-2-yl N-[3-[(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]cyclobutyl]carbamate
SMILESCc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N(C1CC(NC(=O)OC(C)C)C1)[C@H](CC(C)(C)C)CO2
InChIInChI=1S/C34H43N5O6S/c1-20(2)45-33(41)35-24-15-25(16-24)39-26(18-34(5,6)7)19-44-29-17-28(30-21(3)10-8-11-22(30)4)36-32(37-29)38-46(42,43)27-13-9-12-23(14-27)31(39)40/h8-14,17,20,24-26H,15-16,18-19H2,1-7H3,(H,35,41)(H,36,37,38)/t24?,25?,26-/m1/s1
InChIKeyYMSFKEVLXFKHSC-NRUKRLKBSA-N
MW649.81 g/mol
LogP5.87
Rot. Bonds5

About propan-2-yl N-[3-[(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]cyclobutyl]carbamate

propan-2-yl N-[3-[(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]cyclobutyl]carbamate (PubChem CID 170401741) has the molecular formula C34H43N5O6S and a molecular weight of 649.81 g/mol. Its IUPAC name is propan-2-yl N-[3-[(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]cyclobutyl]carbamate.

Molecular Properties

Compound Namepropan-2-yl N-[3-[(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]cyclobutyl]carbamate
PubChem CID170401741
Molecular FormulaC34H43N5O6S
Molecular Weight649.81 g/mol
Exact Mass649.29
IUPAC Namepropan-2-yl N-[3-[(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]cyclobutyl]carbamate
SMILESCc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N(C1CC(NC(=O)OC(C)C)C1)[C@H](CC(C)(C)C)CO2
InChIInChI=1S/C34H43N5O6S/c1-20(2)45-33(41)35-24-15-25(16-24)39-26(18-34(5,6)7)19-44-29-17-28(30-21(3)10-8-11-22(30)4)36-32(37-29)38-46(42,43)27-13-9-12-23(14-27)31(39)40/h8-14,17,20,24-26H,15-16,18-19H2,1-7H3,(H,35,41)(H,36,37,38)/t24?,25?,26-/m1/s1
InChIKeyYMSFKEVLXFKHSC-NRUKRLKBSA-N
XLogP5.87
TPSA139.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.81
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze propan-2-yl N-[3-[(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]cyclobutyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[3-[(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]cyclobutyl]carbamate?
The IUPAC name of propan-2-yl N-[3-[(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]cyclobutyl]carbamate (CID 170401741) is propan-2-yl N-[3-[(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]cyclobutyl]carbamate.
What is the SMILES notation for propan-2-yl N-[3-[(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]cyclobutyl]carbamate?
The canonical SMILES for propan-2-yl N-[3-[(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]cyclobutyl]carbamate is Cc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N(C1CC(NC(=O)OC(C)C)C1)[C@H](CC(C)(C)C)CO2.
What is the InChIKey of propan-2-yl N-[3-[(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]cyclobutyl]carbamate?
The InChIKey is YMSFKEVLXFKHSC-NRUKRLKBSA-N. The full InChI is InChI=1S/C34H43N5O6S/c1-20(2)45-33(41)35-24-15-25(16-24)39-26(18-34(5,6)7)19-44-29-17-28(30-21(3)10-8-11-22(30)4)36-32(37-29)38-46(42,43)27-13-9-12-23(14-27)31(39)40/h8-14,17,20,24-26H,15-16,18-19H2,1-7H3,(H,35,41)(H,36,37,38)/t24?,25?,26-/m1/s1.
What are the key properties of propan-2-yl N-[3-[(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]cyclobutyl]carbamate?
propan-2-yl N-[3-[(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]cyclobutyl]carbamate has a molecular weight of 649.81 g/mol, XLogP of 5.87, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-[3-[(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]cyclobutyl]carbamate is sourced from PubChem (CID 170401741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).