tert-butyl N-[2-[[3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-3-[[4-[(2,2,2-trifluoroacetyl)amino]phenyl]sulfanylamino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]carbamate;propane

C37H60F3N5O8S — CID 144873962

About tert-butyl N-[2-[[3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-3-[[4-[(2,2,2-trifluoroacetyl)amino]phenyl]sulfanylamino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]carbamate;propane

tert-butyl N-[2-[[3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-3-[[4-[(2,2,2-trifluoroacetyl)amino]phenyl]sulfanylamino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]carbamate;propane (PubChem CID 144873962) has the molecular formula C37H60F3N5O8S and a molecular weight of 791.97 g/mol. Its IUPAC name is tert-butyl N-[2-[[3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-3-[[4-[(2,2,2-trifluoroacetyl)amino]phenyl]sulfanylamino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]carbamate;propane.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-3-[[4-[(2,2,2-trifluoroacetyl)amino]phenyl]sulfanylamino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]carbamate;propane
• PubChem CID: 144873962
• Molecular Formula: C37H60F3N5O8S
• Molecular Weight: 791.97 g/mol
• Exact Mass: 791.41
• IUPAC Name: tert-butyl N-[2-[[3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-3-[[4-[(2,2,2-trifluoroacetyl)amino]phenyl]sulfanylamino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]carbamate;propane
• SMILES: CCC.CCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)NSc1ccc(NC(=O)C(F)(F)F)cc1)OC)N(C)C(=O)CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C34H52F3N5O8S.C3H8/c1-10-20(2)28(41(7)27(44)19-38-32(47)50-33(4,5)6)25(48-8)18-26(43)42-17-11-12-24(42)29(49-9)21(3)30(45)40-51-23-15-13-22(14-16-23)39-31(46)34(35,36)37;1-3-2/h13-16,20-21,24-25,28-29H,10-12,17-19H2,1-9H3,(H,38,47)(H,39,46)(H,40,45);3H2,1-2H3
• InChIKey: VDSIBRQORGKRJM-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 155.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	791.97
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-3-[[4-[(2,2,2-trifluoroacetyl)amino]phenyl]sulfanylamino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]carbamate;propane?

The IUPAC name of tert-butyl N-[2-[[3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-3-[[4-[(2,2,2-trifluoroacetyl)amino]phenyl]sulfanylamino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]carbamate;propane (CID 144873962) is tert-butyl N-[2-[[3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-3-[[4-[(2,2,2-trifluoroacetyl)amino]phenyl]sulfanylamino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]carbamate;propane.

What is the SMILES notation for tert-butyl N-[2-[[3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-3-[[4-[(2,2,2-trifluoroacetyl)amino]phenyl]sulfanylamino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]carbamate;propane?

The canonical SMILES for tert-butyl N-[2-[[3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-3-[[4-[(2,2,2-trifluoroacetyl)amino]phenyl]sulfanylamino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]carbamate;propane is CCC.CCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)NSc1ccc(NC(=O)C(F)(F)F)cc1)OC)N(C)C(=O)CNC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[2-[[3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-3-[[4-[(2,2,2-trifluoroacetyl)amino]phenyl]sulfanylamino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]carbamate;propane?

The InChIKey is VDSIBRQORGKRJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H52F3N5O8S.C3H8/c1-10-20(2)28(41(7)27(44)19-38-32(47)50-33(4,5)6)25(48-8)18-26(43)42-17-11-12-24(42)29(49-9)21(3)30(45)40-51-23-15-13-22(14-16-23)39-31(46)34(35,36)37;1-3-2/h13-16,20-21,24-25,28-29H,10-12,17-19H2,1-9H3,(H,38,47)(H,39,46)(H,40,45);3H2,1-2H3.

What are the key properties of tert-butyl N-[2-[[3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-3-[[4-[(2,2,2-trifluoroacetyl)amino]phenyl]sulfanylamino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]carbamate;propane?

tert-butyl N-[2-[[3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-3-[[4-[(2,2,2-trifluoroacetyl)amino]phenyl]sulfanylamino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]carbamate;propane has a molecular weight of 791.97 g/mol, XLogP of 6.17, 16 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-3-[[4-[(2,2,2-trifluoroacetyl)amino]phenyl]sulfanylamino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]carbamate;propane is sourced from PubChem (CID 144873962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).