propan-2-yl N-[3-[2-[6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-7-methyl-9-oxa-2-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaen-12-yl]ethyl]cyclobutyl]carbamate

C37H50N4O3S — CID 163243207

IUPACpropan-2-yl N-[3-[2-[6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-7-methyl-9-oxa-2-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaen-12-yl]ethyl]cyclobutyl]carbamate
SMILESCc1cccc(C)c1-c1nc2nc(c1C)OCC(CC(C)(C)C)C(CCC1CC(NC(=O)OC(C)C)C1)c1cccc(c1)SN2
InChIInChI=1S/C37H50N4O3S/c1-22(2)44-36(42)38-29-17-26(18-29)15-16-31-27-13-10-14-30(19-27)45-41-35-39-33(32-23(3)11-9-12-24(32)4)25(5)34(40-35)43-21-28(31)20-37(6,7)8/h9-14,19,22,26,28-29,31H,15-18,20-21H2,1-8H3,(H,38,42)(H,39,40,41)
InChIKeyBCJVDSYTDUKNBQ-UHFFFAOYSA-N
MW630.90 g/mol
LogP9.41
Rot. Bonds7

About propan-2-yl N-[3-[2-[6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-7-methyl-9-oxa-2-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaen-12-yl]ethyl]cyclobutyl]carbamate

propan-2-yl N-[3-[2-[6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-7-methyl-9-oxa-2-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaen-12-yl]ethyl]cyclobutyl]carbamate (PubChem CID 163243207) has the molecular formula C37H50N4O3S and a molecular weight of 630.90 g/mol. Its IUPAC name is propan-2-yl N-[3-[2-[6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-7-methyl-9-oxa-2-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaen-12-yl]ethyl]cyclobutyl]carbamate.

Molecular Properties

Compound Namepropan-2-yl N-[3-[2-[6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-7-methyl-9-oxa-2-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaen-12-yl]ethyl]cyclobutyl]carbamate
PubChem CID163243207
Molecular FormulaC37H50N4O3S
Molecular Weight630.90 g/mol
Exact Mass630.36
IUPAC Namepropan-2-yl N-[3-[2-[6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-7-methyl-9-oxa-2-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaen-12-yl]ethyl]cyclobutyl]carbamate
SMILESCc1cccc(C)c1-c1nc2nc(c1C)OCC(CC(C)(C)C)C(CCC1CC(NC(=O)OC(C)C)C1)c1cccc(c1)SN2
InChIInChI=1S/C37H50N4O3S/c1-22(2)44-36(42)38-29-17-26(18-29)15-16-31-27-13-10-14-30(19-27)45-41-35-39-33(32-23(3)11-9-12-24(32)4)25(5)34(40-35)43-21-28(31)20-37(6,7)8/h9-14,19,22,26,28-29,31H,15-18,20-21H2,1-8H3,(H,38,42)(H,39,40,41)
InChIKeyBCJVDSYTDUKNBQ-UHFFFAOYSA-N
XLogP9.41
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.90
LogP ≤ 59.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[3-[2-[6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-7-methyl-9-oxa-2-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaen-12-yl]ethyl]cyclobutyl]carbamate?
The IUPAC name of propan-2-yl N-[3-[2-[6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-7-methyl-9-oxa-2-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaen-12-yl]ethyl]cyclobutyl]carbamate (CID 163243207) is propan-2-yl N-[3-[2-[6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-7-methyl-9-oxa-2-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaen-12-yl]ethyl]cyclobutyl]carbamate.
What is the SMILES notation for propan-2-yl N-[3-[2-[6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-7-methyl-9-oxa-2-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaen-12-yl]ethyl]cyclobutyl]carbamate?
The canonical SMILES for propan-2-yl N-[3-[2-[6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-7-methyl-9-oxa-2-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaen-12-yl]ethyl]cyclobutyl]carbamate is Cc1cccc(C)c1-c1nc2nc(c1C)OCC(CC(C)(C)C)C(CCC1CC(NC(=O)OC(C)C)C1)c1cccc(c1)SN2.
What is the InChIKey of propan-2-yl N-[3-[2-[6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-7-methyl-9-oxa-2-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaen-12-yl]ethyl]cyclobutyl]carbamate?
The InChIKey is BCJVDSYTDUKNBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H50N4O3S/c1-22(2)44-36(42)38-29-17-26(18-29)15-16-31-27-13-10-14-30(19-27)45-41-35-39-33(32-23(3)11-9-12-24(32)4)25(5)34(40-35)43-21-28(31)20-37(6,7)8/h9-14,19,22,26,28-29,31H,15-18,20-21H2,1-8H3,(H,38,42)(H,39,40,41).
What are the key properties of propan-2-yl N-[3-[2-[6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-7-methyl-9-oxa-2-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaen-12-yl]ethyl]cyclobutyl]carbamate?
propan-2-yl N-[3-[2-[6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-7-methyl-9-oxa-2-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaen-12-yl]ethyl]cyclobutyl]carbamate has a molecular weight of 630.90 g/mol, XLogP of 9.41, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-[3-[2-[6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-7-methyl-9-oxa-2-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaen-12-yl]ethyl]cyclobutyl]carbamate is sourced from PubChem (CID 163243207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).