tert-butyl N-[4-[[1-[[2-[[3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-3-[[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]butyl]-N-methylcarbamate;ethane;propane;prop-1-ene

C56H99N7O8S — CID 144736650

About tert-butyl N-[4-[[1-[[2-[[3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-3-[[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]butyl]-N-methylcarbamate;ethane;propane;prop-1-ene

tert-butyl N-[4-[[1-[[2-[[3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-3-[[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]butyl]-N-methylcarbamate;ethane;propane;prop-1-ene (PubChem CID 144736650) has the molecular formula C56H99N7O8S and a molecular weight of 1030.52 g/mol. Its IUPAC name is tert-butyl N-[4-[[1-[[2-[[3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-3-[[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]butyl]-N-methylcarbamate;ethane;propane;prop-1-ene.

Molecular Properties

• Compound Name: tert-butyl N-[4-[[1-[[2-[[3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-3-[[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]butyl]-N-methylcarbamate;ethane;propane;prop-1-ene
• PubChem CID: 144736650
• Molecular Formula: C56H99N7O8S
• Molecular Weight: 1030.52 g/mol
• Exact Mass: 1029.73
• IUPAC Name: tert-butyl N-[4-[[1-[[2-[[3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-3-[[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]butyl]-N-methylcarbamate;ethane;propane;prop-1-ene
• SMILES: C=CC.CC.CCC.CCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)NC(Cc1ccccc1)c1nccs1)OC)N(C)C(=O)CNC(=O)C(C(C)C)N(C)CCCCN(C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C48H79N7O8S.C3H8.C3H6.C2H6/c1-14-33(4)42(54(11)40(57)31-50-45(59)41(32(2)3)52(9)25-18-19-26-53(10)47(60)63-48(6,7)8)38(61-12)30-39(56)55-27-20-23-37(55)43(62-13)34(5)44(58)51-36(46-49-24-28-64-46)29-35-21-16-15-17-22-35;2*1-3-2;1-2/h15-17,21-22,24,28,32-34,36-38,41-43H,14,18-20,23,25-27,29-31H2,1-13H3,(H,50,59)(H,51,58);3H2,1-2H3;3H,1H2,2H3;1-2H3
• InChIKey: BDYABOHOOSDHEL-UHFFFAOYSA-N
• XLogP: 9.82
• TPSA: 162.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 25
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1030.52
LogP ≤ 5	9.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[1-[[2-[[3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-3-[[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]butyl]-N-methylcarbamate;ethane;propane;prop-1-ene?

The IUPAC name of tert-butyl N-[4-[[1-[[2-[[3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-3-[[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]butyl]-N-methylcarbamate;ethane;propane;prop-1-ene (CID 144736650) is tert-butyl N-[4-[[1-[[2-[[3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-3-[[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]butyl]-N-methylcarbamate;ethane;propane;prop-1-ene.

What is the SMILES notation for tert-butyl N-[4-[[1-[[2-[[3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-3-[[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]butyl]-N-methylcarbamate;ethane;propane;prop-1-ene?

The canonical SMILES for tert-butyl N-[4-[[1-[[2-[[3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-3-[[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]butyl]-N-methylcarbamate;ethane;propane;prop-1-ene is C=CC.CC.CCC.CCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)NC(Cc1ccccc1)c1nccs1)OC)N(C)C(=O)CNC(=O)C(C(C)C)N(C)CCCCN(C)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[4-[[1-[[2-[[3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-3-[[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]butyl]-N-methylcarbamate;ethane;propane;prop-1-ene?

The InChIKey is BDYABOHOOSDHEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H79N7O8S.C3H8.C3H6.C2H6/c1-14-33(4)42(54(11)40(57)31-50-45(59)41(32(2)3)52(9)25-18-19-26-53(10)47(60)63-48(6,7)8)38(61-12)30-39(56)55-27-20-23-37(55)43(62-13)34(5)44(58)51-36(46-49-24-28-64-46)29-35-21-16-15-17-22-35;2*1-3-2;1-2/h15-17,21-22,24,28,32-34,36-38,41-43H,14,18-20,23,25-27,29-31H2,1-13H3,(H,50,59)(H,51,58);3H2,1-2H3;3H,1H2,2H3;1-2H3.

What are the key properties of tert-butyl N-[4-[[1-[[2-[[3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-3-[[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]butyl]-N-methylcarbamate;ethane;propane;prop-1-ene?

tert-butyl N-[4-[[1-[[2-[[3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-3-[[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]butyl]-N-methylcarbamate;ethane;propane;prop-1-ene has a molecular weight of 1030.52 g/mol, XLogP of 9.82, 25 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[[1-[[2-[[3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-3-[[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]butyl]-N-methylcarbamate;ethane;propane;prop-1-ene is sourced from PubChem (CID 144736650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).