tert-butyl N-[3-[[1-[[1-[[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]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]propyl]carbamate

C49H81N7O8S — CID 123345797

About tert-butyl N-[3-[[1-[[1-[[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]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]propyl]carbamate

tert-butyl N-[3-[[1-[[1-[[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]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]propyl]carbamate (PubChem CID 123345797) has the molecular formula C49H81N7O8S and a molecular weight of 928.29 g/mol. Its IUPAC name is tert-butyl N-[3-[[1-[[1-[[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]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]propyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[[1-[[1-[[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]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]propyl]carbamate
• PubChem CID: 123345797
• Molecular Formula: C49H81N7O8S
• Molecular Weight: 928.29 g/mol
• Exact Mass: 927.59
• IUPAC Name: tert-butyl N-[3-[[1-[[1-[[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]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]propyl]carbamate
• SMILES: CCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)NC(Cc1ccccc1)c1nccs1)OC)N(C)C(=O)C(NC(=O)C(C(C)C)N(C)CCCNC(=O)OC(C)(C)C)C(C)C
• InChI: InChI=1S/C49H81N7O8S/c1-15-33(6)42(55(12)47(60)40(31(2)3)53-45(59)41(32(4)5)54(11)26-20-24-51-48(61)64-49(8,9)10)38(62-13)30-39(57)56-27-19-23-37(56)43(63-14)34(7)44(58)52-36(46-50-25-28-65-46)29-35-21-17-16-18-22-35/h16-18,21-22,25,28,31-34,36-38,40-43H,15,19-20,23-24,26-27,29-30H2,1-14H3,(H,51,61)(H,52,58)(H,53,59)
• InChIKey: HODVVVCZMOEMOX-UHFFFAOYSA-N
• XLogP: 6.48
• TPSA: 171.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 25
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	928.29
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[1-[[1-[[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]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]propyl]carbamate?

The IUPAC name of tert-butyl N-[3-[[1-[[1-[[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]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]propyl]carbamate (CID 123345797) is tert-butyl N-[3-[[1-[[1-[[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]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]propyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[[1-[[1-[[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]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]propyl]carbamate?

The canonical SMILES for tert-butyl N-[3-[[1-[[1-[[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]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]propyl]carbamate is CCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)NC(Cc1ccccc1)c1nccs1)OC)N(C)C(=O)C(NC(=O)C(C(C)C)N(C)CCCNC(=O)OC(C)(C)C)C(C)C.

What is the InChIKey of tert-butyl N-[3-[[1-[[1-[[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]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]propyl]carbamate?

The InChIKey is HODVVVCZMOEMOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H81N7O8S/c1-15-33(6)42(55(12)47(60)40(31(2)3)53-45(59)41(32(4)5)54(11)26-20-24-51-48(61)64-49(8,9)10)38(62-13)30-39(57)56-27-19-23-37(56)43(63-14)34(7)44(58)52-36(46-50-25-28-65-46)29-35-21-17-16-18-22-35/h16-18,21-22,25,28,31-34,36-38,40-43H,15,19-20,23-24,26-27,29-30H2,1-14H3,(H,51,61)(H,52,58)(H,53,59).

What are the key properties of tert-butyl N-[3-[[1-[[1-[[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]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]propyl]carbamate?

tert-butyl N-[3-[[1-[[1-[[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]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]propyl]carbamate has a molecular weight of 928.29 g/mol, XLogP of 6.48, 25 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[[1-[[1-[[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]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]propyl]carbamate is sourced from PubChem (CID 123345797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).