tert-butyl N-[1-[[(8R)-13-(2,6-dimethylphenyl)-2,17,17-trioxo-10-oxa-17λ6-thia-3,6,14,16,23-pentazatetracyclo[16.3.1.111,15.03,8]tricosa-1(22),11(23),12,14,18,20-hexaen-6-yl]methyl]cyclopentyl]carbamate

C35H44N6O6S — CID 170667331

IUPACtert-butyl N-[1-[[(8R)-13-(2,6-dimethylphenyl)-2,17,17-trioxo-10-oxa-17λ6-thia-3,6,14,16,23-pentazatetracyclo[16.3.1.111,15.03,8]tricosa-1(22),11(23),12,14,18,20-hexaen-6-yl]methyl]cyclopentyl]carbamate
SMILESCc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N1CCN(CC3(NC(=O)OC(C)(C)C)CCCC3)C[C@@H]1CO2
InChIInChI=1S/C35H44N6O6S/c1-23-10-8-11-24(2)30(23)28-19-29-37-32(36-28)39-48(44,45)27-13-9-12-25(18-27)31(42)41-17-16-40(20-26(41)21-46-29)22-35(14-6-7-15-35)38-33(43)47-34(3,4)5/h8-13,18-19,26H,6-7,14-17,20-22H2,1-5H3,(H,38,43)(H,36,37,39)/t26-/m1/s1
InChIKeySFTKRLOEUMEGSG-AREMUKBSSA-N
MW676.84 g/mol
LogP4.92
Rot. Bonds4

About tert-butyl N-[1-[[(8R)-13-(2,6-dimethylphenyl)-2,17,17-trioxo-10-oxa-17λ6-thia-3,6,14,16,23-pentazatetracyclo[16.3.1.111,15.03,8]tricosa-1(22),11(23),12,14,18,20-hexaen-6-yl]methyl]cyclopentyl]carbamate

tert-butyl N-[1-[[(8R)-13-(2,6-dimethylphenyl)-2,17,17-trioxo-10-oxa-17λ6-thia-3,6,14,16,23-pentazatetracyclo[16.3.1.111,15.03,8]tricosa-1(22),11(23),12,14,18,20-hexaen-6-yl]methyl]cyclopentyl]carbamate (PubChem CID 170667331) has the molecular formula C35H44N6O6S and a molecular weight of 676.84 g/mol. Its IUPAC name is tert-butyl N-[1-[[(8R)-13-(2,6-dimethylphenyl)-2,17,17-trioxo-10-oxa-17λ6-thia-3,6,14,16,23-pentazatetracyclo[16.3.1.111,15.03,8]tricosa-1(22),11(23),12,14,18,20-hexaen-6-yl]methyl]cyclopentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[(8R)-13-(2,6-dimethylphenyl)-2,17,17-trioxo-10-oxa-17λ6-thia-3,6,14,16,23-pentazatetracyclo[16.3.1.111,15.03,8]tricosa-1(22),11(23),12,14,18,20-hexaen-6-yl]methyl]cyclopentyl]carbamate
PubChem CID170667331
Molecular FormulaC35H44N6O6S
Molecular Weight676.84 g/mol
Exact Mass676.30
IUPAC Nametert-butyl N-[1-[[(8R)-13-(2,6-dimethylphenyl)-2,17,17-trioxo-10-oxa-17λ6-thia-3,6,14,16,23-pentazatetracyclo[16.3.1.111,15.03,8]tricosa-1(22),11(23),12,14,18,20-hexaen-6-yl]methyl]cyclopentyl]carbamate
SMILESCc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N1CCN(CC3(NC(=O)OC(C)(C)C)CCCC3)C[C@@H]1CO2
InChIInChI=1S/C35H44N6O6S/c1-23-10-8-11-24(2)30(23)28-19-29-37-32(36-28)39-48(44,45)27-13-9-12-25(18-27)31(42)41-17-16-40(20-26(41)21-46-29)22-35(14-6-7-15-35)38-33(43)47-34(3,4)5/h8-13,18-19,26H,6-7,14-17,20-22H2,1-5H3,(H,38,43)(H,36,37,39)/t26-/m1/s1
InChIKeySFTKRLOEUMEGSG-AREMUKBSSA-N
XLogP4.92
TPSA143.06 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500676.84
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[1-[[(8R)-13-(2,6-dimethylphenyl)-2,17,17-trioxo-10-oxa-17λ6-thia-3,6,14,16,23-pentazatetracyclo[16.3.1.111,15.03,8]tricosa-1(22),11(23),12,14,18,20-hexaen-6-yl]methyl]cyclopentyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[(8R)-13-(2,6-dimethylphenyl)-2,17,17-trioxo-10-oxa-17λ6-thia-3,6,14,16,23-pentazatetracyclo[16.3.1.111,15.03,8]tricosa-1(22),11(23),12,14,18,20-hexaen-6-yl]methyl]cyclopentyl]carbamate?
The IUPAC name of tert-butyl N-[1-[[(8R)-13-(2,6-dimethylphenyl)-2,17,17-trioxo-10-oxa-17λ6-thia-3,6,14,16,23-pentazatetracyclo[16.3.1.111,15.03,8]tricosa-1(22),11(23),12,14,18,20-hexaen-6-yl]methyl]cyclopentyl]carbamate (CID 170667331) is tert-butyl N-[1-[[(8R)-13-(2,6-dimethylphenyl)-2,17,17-trioxo-10-oxa-17λ6-thia-3,6,14,16,23-pentazatetracyclo[16.3.1.111,15.03,8]tricosa-1(22),11(23),12,14,18,20-hexaen-6-yl]methyl]cyclopentyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[(8R)-13-(2,6-dimethylphenyl)-2,17,17-trioxo-10-oxa-17λ6-thia-3,6,14,16,23-pentazatetracyclo[16.3.1.111,15.03,8]tricosa-1(22),11(23),12,14,18,20-hexaen-6-yl]methyl]cyclopentyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[(8R)-13-(2,6-dimethylphenyl)-2,17,17-trioxo-10-oxa-17λ6-thia-3,6,14,16,23-pentazatetracyclo[16.3.1.111,15.03,8]tricosa-1(22),11(23),12,14,18,20-hexaen-6-yl]methyl]cyclopentyl]carbamate is Cc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N1CCN(CC3(NC(=O)OC(C)(C)C)CCCC3)C[C@@H]1CO2.
What is the InChIKey of tert-butyl N-[1-[[(8R)-13-(2,6-dimethylphenyl)-2,17,17-trioxo-10-oxa-17λ6-thia-3,6,14,16,23-pentazatetracyclo[16.3.1.111,15.03,8]tricosa-1(22),11(23),12,14,18,20-hexaen-6-yl]methyl]cyclopentyl]carbamate?
The InChIKey is SFTKRLOEUMEGSG-AREMUKBSSA-N. The full InChI is InChI=1S/C35H44N6O6S/c1-23-10-8-11-24(2)30(23)28-19-29-37-32(36-28)39-48(44,45)27-13-9-12-25(18-27)31(42)41-17-16-40(20-26(41)21-46-29)22-35(14-6-7-15-35)38-33(43)47-34(3,4)5/h8-13,18-19,26H,6-7,14-17,20-22H2,1-5H3,(H,38,43)(H,36,37,39)/t26-/m1/s1.
What are the key properties of tert-butyl N-[1-[[(8R)-13-(2,6-dimethylphenyl)-2,17,17-trioxo-10-oxa-17λ6-thia-3,6,14,16,23-pentazatetracyclo[16.3.1.111,15.03,8]tricosa-1(22),11(23),12,14,18,20-hexaen-6-yl]methyl]cyclopentyl]carbamate?
tert-butyl N-[1-[[(8R)-13-(2,6-dimethylphenyl)-2,17,17-trioxo-10-oxa-17λ6-thia-3,6,14,16,23-pentazatetracyclo[16.3.1.111,15.03,8]tricosa-1(22),11(23),12,14,18,20-hexaen-6-yl]methyl]cyclopentyl]carbamate has a molecular weight of 676.84 g/mol, XLogP of 4.92, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[(8R)-13-(2,6-dimethylphenyl)-2,17,17-trioxo-10-oxa-17λ6-thia-3,6,14,16,23-pentazatetracyclo[16.3.1.111,15.03,8]tricosa-1(22),11(23),12,14,18,20-hexaen-6-yl]methyl]cyclopentyl]carbamate is sourced from PubChem (CID 170667331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).