tert-butyl N-[2-[2-amino-6-[[5-[[3-amino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]-5-(trifluoromethyl)phenyl]carbamoyl]-2,4-dimethoxybenzoyl]amino]-4-(trifluoromethyl)phenyl]sulfanylethyl]carbamate

C38H46F6N6O8S2 — CID 88928767

About tert-butyl N-[2-[2-amino-6-[[5-[[3-amino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]-5-(trifluoromethyl)phenyl]carbamoyl]-2,4-dimethoxybenzoyl]amino]-4-(trifluoromethyl)phenyl]sulfanylethyl]carbamate

tert-butyl N-[2-[2-amino-6-[[5-[[3-amino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]-5-(trifluoromethyl)phenyl]carbamoyl]-2,4-dimethoxybenzoyl]amino]-4-(trifluoromethyl)phenyl]sulfanylethyl]carbamate (PubChem CID 88928767) has the molecular formula C38H46F6N6O8S2 and a molecular weight of 892.94 g/mol. Its IUPAC name is tert-butyl N-[2-[2-amino-6-[[5-[[3-amino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]-5-(trifluoromethyl)phenyl]carbamoyl]-2,4-dimethoxybenzoyl]amino]-4-(trifluoromethyl)phenyl]sulfanylethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[2-amino-6-[[5-[[3-amino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]-5-(trifluoromethyl)phenyl]carbamoyl]-2,4-dimethoxybenzoyl]amino]-4-(trifluoromethyl)phenyl]sulfanylethyl]carbamate
• PubChem CID: 88928767
• Molecular Formula: C38H46F6N6O8S2
• Molecular Weight: 892.94 g/mol
• Exact Mass: 892.27
• IUPAC Name: tert-butyl N-[2-[2-amino-6-[[5-[[3-amino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]-5-(trifluoromethyl)phenyl]carbamoyl]-2,4-dimethoxybenzoyl]amino]-4-(trifluoromethyl)phenyl]sulfanylethyl]carbamate
• SMILES: COc1cc(OC)c(C(=O)Nc2cc(C(F)(F)F)cc(N)c2SCCNC(=O)OC(C)(C)C)cc1C(=O)Nc1cc(C(F)(F)F)cc(N)c1SCCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C38H46F6N6O8S2/c1-35(2,3)57-33(53)47-9-11-59-29-23(45)13-19(37(39,40)41)15-25(29)49-31(51)21-17-22(28(56-8)18-27(21)55-7)32(52)50-26-16-20(38(42,43)44)14-24(46)30(26)60-12-10-48-34(54)58-36(4,5)6/h13-18H,9-12,45-46H2,1-8H3,(H,47,53)(H,48,54)(H,49,51)(H,50,52)
• InChIKey: YEEBHOXKEXZHKI-UHFFFAOYSA-N
• XLogP: 8.64
• TPSA: 205.36 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	892.94
LogP ≤ 5	8.64
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-amino-6-[[5-[[3-amino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]-5-(trifluoromethyl)phenyl]carbamoyl]-2,4-dimethoxybenzoyl]amino]-4-(trifluoromethyl)phenyl]sulfanylethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[2-amino-6-[[5-[[3-amino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]-5-(trifluoromethyl)phenyl]carbamoyl]-2,4-dimethoxybenzoyl]amino]-4-(trifluoromethyl)phenyl]sulfanylethyl]carbamate (CID 88928767) is tert-butyl N-[2-[2-amino-6-[[5-[[3-amino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]-5-(trifluoromethyl)phenyl]carbamoyl]-2,4-dimethoxybenzoyl]amino]-4-(trifluoromethyl)phenyl]sulfanylethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[2-amino-6-[[5-[[3-amino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]-5-(trifluoromethyl)phenyl]carbamoyl]-2,4-dimethoxybenzoyl]amino]-4-(trifluoromethyl)phenyl]sulfanylethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[2-amino-6-[[5-[[3-amino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]-5-(trifluoromethyl)phenyl]carbamoyl]-2,4-dimethoxybenzoyl]amino]-4-(trifluoromethyl)phenyl]sulfanylethyl]carbamate is COc1cc(OC)c(C(=O)Nc2cc(C(F)(F)F)cc(N)c2SCCNC(=O)OC(C)(C)C)cc1C(=O)Nc1cc(C(F)(F)F)cc(N)c1SCCNC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[2-[2-amino-6-[[5-[[3-amino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]-5-(trifluoromethyl)phenyl]carbamoyl]-2,4-dimethoxybenzoyl]amino]-4-(trifluoromethyl)phenyl]sulfanylethyl]carbamate?

The InChIKey is YEEBHOXKEXZHKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46F6N6O8S2/c1-35(2,3)57-33(53)47-9-11-59-29-23(45)13-19(37(39,40)41)15-25(29)49-31(51)21-17-22(28(56-8)18-27(21)55-7)32(52)50-26-16-20(38(42,43)44)14-24(46)30(26)60-12-10-48-34(54)58-36(4,5)6/h13-18H,9-12,45-46H2,1-8H3,(H,47,53)(H,48,54)(H,49,51)(H,50,52).

What are the key properties of tert-butyl N-[2-[2-amino-6-[[5-[[3-amino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]-5-(trifluoromethyl)phenyl]carbamoyl]-2,4-dimethoxybenzoyl]amino]-4-(trifluoromethyl)phenyl]sulfanylethyl]carbamate?

tert-butyl N-[2-[2-amino-6-[[5-[[3-amino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]-5-(trifluoromethyl)phenyl]carbamoyl]-2,4-dimethoxybenzoyl]amino]-4-(trifluoromethyl)phenyl]sulfanylethyl]carbamate has a molecular weight of 892.94 g/mol, XLogP of 8.64, 14 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[2-amino-6-[[5-[[3-amino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]-5-(trifluoromethyl)phenyl]carbamoyl]-2,4-dimethoxybenzoyl]amino]-4-(trifluoromethyl)phenyl]sulfanylethyl]carbamate is sourced from PubChem (CID 88928767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).