tert-butyl N-[4-[7-[6-[(2S,6R)-2,6-dimethoxymorpholin-4-yl]-3-pyridinyl]-2,4-dimethyl-5-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-1,3-benzodioxol-2-yl]cyclohexyl]carbamate

C40H53N5O9S — CID 169220621

About tert-butyl N-[4-[7-[6-[(2S,6R)-2,6-dimethoxymorpholin-4-yl]-3-pyridinyl]-2,4-dimethyl-5-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-1,3-benzodioxol-2-yl]cyclohexyl]carbamate

tert-butyl N-[4-[7-[6-[(2S,6R)-2,6-dimethoxymorpholin-4-yl]-3-pyridinyl]-2,4-dimethyl-5-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-1,3-benzodioxol-2-yl]cyclohexyl]carbamate (PubChem CID 169220621) has the molecular formula C40H53N5O9S and a molecular weight of 779.96 g/mol. Its IUPAC name is tert-butyl N-[4-[7-[6-[(2S,6R)-2,6-dimethoxymorpholin-4-yl]-3-pyridinyl]-2,4-dimethyl-5-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-1,3-benzodioxol-2-yl]cyclohexyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[7-[6-[(2S,6R)-2,6-dimethoxymorpholin-4-yl]-3-pyridinyl]-2,4-dimethyl-5-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-1,3-benzodioxol-2-yl]cyclohexyl]carbamate
• PubChem CID: 169220621
• Molecular Formula: C40H53N5O9S
• Molecular Weight: 779.96 g/mol
• Exact Mass: 779.36
• IUPAC Name: tert-butyl N-[4-[7-[6-[(2S,6R)-2,6-dimethoxymorpholin-4-yl]-3-pyridinyl]-2,4-dimethyl-5-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-1,3-benzodioxol-2-yl]cyclohexyl]carbamate
• SMILES: CO[C@H]1CN(c2ccc(-c3cc(C(=O)NCc4c(SC)cc(C)[nH]c4=O)c(C)c4c3OC(C)(C3CCC(NC(=O)OC(C)(C)C)CC3)O4)cn2)C[C@@H](OC)O1
• InChI: InChI=1S/C40H53N5O9S/c1-22-16-30(55-9)29(37(47)43-22)19-42-36(46)27-17-28(24-10-15-31(41-18-24)45-20-32(49-7)51-33(21-45)50-8)35-34(23(27)2)52-40(6,53-35)25-11-13-26(14-12-25)44-38(48)54-39(3,4)5/h10,15-18,25-26,32-33H,11-14,19-21H2,1-9H3,(H,42,46)(H,43,47)(H,44,48)/t25?,26?,32-,33+,40?
• InChIKey: ZMKCJYMQQNWHSD-DUKKGZCWSA-N
• XLogP: 6.06
• TPSA: 162.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	779.96
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[7-[6-[(2S,6R)-2,6-dimethoxymorpholin-4-yl]-3-pyridinyl]-2,4-dimethyl-5-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-1,3-benzodioxol-2-yl]cyclohexyl]carbamate?

The IUPAC name of tert-butyl N-[4-[7-[6-[(2S,6R)-2,6-dimethoxymorpholin-4-yl]-3-pyridinyl]-2,4-dimethyl-5-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-1,3-benzodioxol-2-yl]cyclohexyl]carbamate (CID 169220621) is tert-butyl N-[4-[7-[6-[(2S,6R)-2,6-dimethoxymorpholin-4-yl]-3-pyridinyl]-2,4-dimethyl-5-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-1,3-benzodioxol-2-yl]cyclohexyl]carbamate.

What is the SMILES notation for tert-butyl N-[4-[7-[6-[(2S,6R)-2,6-dimethoxymorpholin-4-yl]-3-pyridinyl]-2,4-dimethyl-5-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-1,3-benzodioxol-2-yl]cyclohexyl]carbamate?

The canonical SMILES for tert-butyl N-[4-[7-[6-[(2S,6R)-2,6-dimethoxymorpholin-4-yl]-3-pyridinyl]-2,4-dimethyl-5-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-1,3-benzodioxol-2-yl]cyclohexyl]carbamate is CO[C@H]1CN(c2ccc(-c3cc(C(=O)NCc4c(SC)cc(C)[nH]c4=O)c(C)c4c3OC(C)(C3CCC(NC(=O)OC(C)(C)C)CC3)O4)cn2)C[C@@H](OC)O1.

What is the InChIKey of tert-butyl N-[4-[7-[6-[(2S,6R)-2,6-dimethoxymorpholin-4-yl]-3-pyridinyl]-2,4-dimethyl-5-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-1,3-benzodioxol-2-yl]cyclohexyl]carbamate?

The InChIKey is ZMKCJYMQQNWHSD-DUKKGZCWSA-N. The full InChI is InChI=1S/C40H53N5O9S/c1-22-16-30(55-9)29(37(47)43-22)19-42-36(46)27-17-28(24-10-15-31(41-18-24)45-20-32(49-7)51-33(21-45)50-8)35-34(23(27)2)52-40(6,53-35)25-11-13-26(14-12-25)44-38(48)54-39(3,4)5/h10,15-18,25-26,32-33H,11-14,19-21H2,1-9H3,(H,42,46)(H,43,47)(H,44,48)/t25?,26?,32-,33+,40?.

What are the key properties of tert-butyl N-[4-[7-[6-[(2S,6R)-2,6-dimethoxymorpholin-4-yl]-3-pyridinyl]-2,4-dimethyl-5-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-1,3-benzodioxol-2-yl]cyclohexyl]carbamate?

tert-butyl N-[4-[7-[6-[(2S,6R)-2,6-dimethoxymorpholin-4-yl]-3-pyridinyl]-2,4-dimethyl-5-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-1,3-benzodioxol-2-yl]cyclohexyl]carbamate has a molecular weight of 779.96 g/mol, XLogP of 6.06, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[7-[6-[(2S,6R)-2,6-dimethoxymorpholin-4-yl]-3-pyridinyl]-2,4-dimethyl-5-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-1,3-benzodioxol-2-yl]cyclohexyl]carbamate is sourced from PubChem (CID 169220621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).