tert-butyl N-[1-[[1-[2-[3-[[1-(3,3-dimethyloxiran-2-yl)-2-phenylethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate

C41H68N4O8 — CID 123943301

About tert-butyl N-[1-[[1-[2-[3-[[1-(3,3-dimethyloxiran-2-yl)-2-phenylethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-[[1-[2-[3-[[1-(3,3-dimethyloxiran-2-yl)-2-phenylethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 123943301) has the molecular formula C41H68N4O8 and a molecular weight of 745.02 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-[2-[3-[[1-(3,3-dimethyloxiran-2-yl)-2-phenylethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[1-[2-[3-[[1-(3,3-dimethyloxiran-2-yl)-2-phenylethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 123943301
• Molecular Formula: C41H68N4O8
• Molecular Weight: 745.02 g/mol
• Exact Mass: 744.50
• IUPAC Name: tert-butyl N-[1-[[1-[2-[3-[[1-(3,3-dimethyloxiran-2-yl)-2-phenylethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: CCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)NC(Cc1ccccc1)C1OC1(C)C)OC)N(C)C(=O)C(NC(=O)OC(C)(C)C)C(C)C
• InChI: InChI=1S/C41H68N4O8/c1-14-26(4)34(44(11)38(48)33(25(2)3)43-39(49)53-40(6,7)8)31(50-12)24-32(46)45-22-18-21-30(45)35(51-13)27(5)37(47)42-29(36-41(9,10)52-36)23-28-19-16-15-17-20-28/h15-17,19-20,25-27,29-31,33-36H,14,18,21-24H2,1-13H3,(H,42,47)(H,43,49)
• InChIKey: PYVCKJRADDDOFN-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 139.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	745.02
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[1-[2-[3-[[1-(3,3-dimethyloxiran-2-yl)-2-phenylethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[1-[2-[3-[[1-(3,3-dimethyloxiran-2-yl)-2-phenylethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 123943301) is tert-butyl N-[1-[[1-[2-[3-[[1-(3,3-dimethyloxiran-2-yl)-2-phenylethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[1-[2-[3-[[1-(3,3-dimethyloxiran-2-yl)-2-phenylethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[1-[2-[3-[[1-(3,3-dimethyloxiran-2-yl)-2-phenylethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate is CCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)NC(Cc1ccccc1)C1OC1(C)C)OC)N(C)C(=O)C(NC(=O)OC(C)(C)C)C(C)C.

What is the InChIKey of tert-butyl N-[1-[[1-[2-[3-[[1-(3,3-dimethyloxiran-2-yl)-2-phenylethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is PYVCKJRADDDOFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H68N4O8/c1-14-26(4)34(44(11)38(48)33(25(2)3)43-39(49)53-40(6,7)8)31(50-12)24-32(46)45-22-18-21-30(45)35(51-13)27(5)37(47)42-29(36-41(9,10)52-36)23-28-19-16-15-17-20-28/h15-17,19-20,25-27,29-31,33-36H,14,18,21-24H2,1-13H3,(H,42,47)(H,43,49).

What are the key properties of tert-butyl N-[1-[[1-[2-[3-[[1-(3,3-dimethyloxiran-2-yl)-2-phenylethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate?

tert-butyl N-[1-[[1-[2-[3-[[1-(3,3-dimethyloxiran-2-yl)-2-phenylethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 745.02 g/mol, XLogP of 5.36, 18 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[1-[2-[3-[[1-(3,3-dimethyloxiran-2-yl)-2-phenylethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 123943301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).