tert-butyl N-[5-[5-[5-amino-4-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]pentoxy]-2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamate

C45H68N4O9Si — CID 157411418

About tert-butyl N-[5-[5-[5-amino-4-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]pentoxy]-2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamate

tert-butyl N-[5-[5-[5-amino-4-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]pentoxy]-2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamate (PubChem CID 157411418) has the molecular formula C45H68N4O9Si and a molecular weight of 837.14 g/mol. Its IUPAC name is tert-butyl N-[5-[5-[5-amino-4-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]pentoxy]-2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-[5-[5-amino-4-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]pentoxy]-2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamate
• PubChem CID: 157411418
• Molecular Formula: C45H68N4O9Si
• Molecular Weight: 837.14 g/mol
• Exact Mass: 836.48
• IUPAC Name: tert-butyl N-[5-[5-[5-amino-4-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]pentoxy]-2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamate
• SMILES: C=C1C[C@@H](CC)N(C(=O)c2cc(OC)c(OCCCCCOc3cc(NC(=O)OC(C)(C)C)c(C(=O)N4CC(=C)C[C@H]4CO[Si](C)(C)C(C)(C)C)cc3OC)cc2N)C1
• InChI: InChI=1S/C45H68N4O9Si/c1-14-31-20-29(2)26-48(31)41(50)33-22-37(53-10)39(24-35(33)46)55-18-16-15-17-19-56-40-25-36(47-43(52)58-44(4,5)6)34(23-38(40)54-11)42(51)49-27-30(3)21-32(49)28-57-59(12,13)45(7,8)9/h22-25,31-32H,2-3,14-21,26-28,46H2,1,4-13H3,(H,47,52)/t31-,32+/m1/s1
• InChIKey: REWOMDAXRRIAHX-ZWXJPIIXSA-N
• XLogP: 9.23
• TPSA: 151.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	837.14
LogP ≤ 5	9.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[5-[5-amino-4-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]pentoxy]-2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamate?

The IUPAC name of tert-butyl N-[5-[5-[5-amino-4-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]pentoxy]-2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamate (CID 157411418) is tert-butyl N-[5-[5-[5-amino-4-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]pentoxy]-2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamate.

What is the SMILES notation for tert-butyl N-[5-[5-[5-amino-4-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]pentoxy]-2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamate?

The canonical SMILES for tert-butyl N-[5-[5-[5-amino-4-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]pentoxy]-2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamate is C=C1C[C@@H](CC)N(C(=O)c2cc(OC)c(OCCCCCOc3cc(NC(=O)OC(C)(C)C)c(C(=O)N4CC(=C)C[C@H]4CO[Si](C)(C)C(C)(C)C)cc3OC)cc2N)C1.

What is the InChIKey of tert-butyl N-[5-[5-[5-amino-4-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]pentoxy]-2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamate?

The InChIKey is REWOMDAXRRIAHX-ZWXJPIIXSA-N. The full InChI is InChI=1S/C45H68N4O9Si/c1-14-31-20-29(2)26-48(31)41(50)33-22-37(53-10)39(24-35(33)46)55-18-16-15-17-19-56-40-25-36(47-43(52)58-44(4,5)6)34(23-38(40)54-11)42(51)49-27-30(3)21-32(49)28-57-59(12,13)45(7,8)9/h22-25,31-32H,2-3,14-21,26-28,46H2,1,4-13H3,(H,47,52)/t31-,32+/m1/s1.

What are the key properties of tert-butyl N-[5-[5-[5-amino-4-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]pentoxy]-2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamate?

tert-butyl N-[5-[5-[5-amino-4-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]pentoxy]-2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamate has a molecular weight of 837.14 g/mol, XLogP of 9.23, 17 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[5-[5-[5-amino-4-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]pentoxy]-2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamate is sourced from PubChem (CID 157411418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).