tert-butyl N-[5-[5-[4-[(4-hydroxy-2-methylidenebutyl)carbamoyl]-2-methoxy-5-[1-[(2R)-2-sulfanylpropoxy]ethenylamino]phenoxy]pentoxy]-4-methoxy-2-[(2R)-2-methyl-4-methylidenepyrrolidine-1-carbonyl]phenyl]carbamate

C42H60N4O10S — CID 129046928

About tert-butyl N-[5-[5-[4-[(4-hydroxy-2-methylidenebutyl)carbamoyl]-2-methoxy-5-[1-[(2R)-2-sulfanylpropoxy]ethenylamino]phenoxy]pentoxy]-4-methoxy-2-[(2R)-2-methyl-4-methylidenepyrrolidine-1-carbonyl]phenyl]carbamate

tert-butyl N-[5-[5-[4-[(4-hydroxy-2-methylidenebutyl)carbamoyl]-2-methoxy-5-[1-[(2R)-2-sulfanylpropoxy]ethenylamino]phenoxy]pentoxy]-4-methoxy-2-[(2R)-2-methyl-4-methylidenepyrrolidine-1-carbonyl]phenyl]carbamate (PubChem CID 129046928) has the molecular formula C42H60N4O10S and a molecular weight of 813.03 g/mol. Its IUPAC name is tert-butyl N-[5-[5-[4-[(4-hydroxy-2-methylidenebutyl)carbamoyl]-2-methoxy-5-[1-[(2R)-2-sulfanylpropoxy]ethenylamino]phenoxy]pentoxy]-4-methoxy-2-[(2R)-2-methyl-4-methylidenepyrrolidine-1-carbonyl]phenyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-[5-[4-[(4-hydroxy-2-methylidenebutyl)carbamoyl]-2-methoxy-5-[1-[(2R)-2-sulfanylpropoxy]ethenylamino]phenoxy]pentoxy]-4-methoxy-2-[(2R)-2-methyl-4-methylidenepyrrolidine-1-carbonyl]phenyl]carbamate
• PubChem CID: 129046928
• Molecular Formula: C42H60N4O10S
• Molecular Weight: 813.03 g/mol
• Exact Mass: 812.40
• IUPAC Name: tert-butyl N-[5-[5-[4-[(4-hydroxy-2-methylidenebutyl)carbamoyl]-2-methoxy-5-[1-[(2R)-2-sulfanylpropoxy]ethenylamino]phenoxy]pentoxy]-4-methoxy-2-[(2R)-2-methyl-4-methylidenepyrrolidine-1-carbonyl]phenyl]carbamate
• SMILES: C=C(CCO)CNC(=O)c1cc(OC)c(OCCCCCOc2cc(NC(=O)OC(C)(C)C)c(C(=O)N3CC(=C)C[C@H]3C)cc2OC)cc1NC(=C)OC[C@@H](C)S
• InChI: InChI=1S/C42H60N4O10S/c1-26(14-15-47)23-43-39(48)31-19-35(51-9)37(21-33(31)44-30(5)55-25-29(4)57)53-16-12-11-13-17-54-38-22-34(45-41(50)56-42(6,7)8)32(20-36(38)52-10)40(49)46-24-27(2)18-28(46)3/h19-22,28-29,44,47,57H,1-2,5,11-18,23-25H2,3-4,6-10H3,(H,43,48)(H,45,50)/t28-,29-/m1/s1
• InChIKey: CUWQEKQIJKSWNM-FQLXRVMXSA-N
• XLogP: 7.36
• TPSA: 166.15 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 22
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	813.03
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[5-[4-[(4-hydroxy-2-methylidenebutyl)carbamoyl]-2-methoxy-5-[1-[(2R)-2-sulfanylpropoxy]ethenylamino]phenoxy]pentoxy]-4-methoxy-2-[(2R)-2-methyl-4-methylidenepyrrolidine-1-carbonyl]phenyl]carbamate?

The IUPAC name of tert-butyl N-[5-[5-[4-[(4-hydroxy-2-methylidenebutyl)carbamoyl]-2-methoxy-5-[1-[(2R)-2-sulfanylpropoxy]ethenylamino]phenoxy]pentoxy]-4-methoxy-2-[(2R)-2-methyl-4-methylidenepyrrolidine-1-carbonyl]phenyl]carbamate (CID 129046928) is tert-butyl N-[5-[5-[4-[(4-hydroxy-2-methylidenebutyl)carbamoyl]-2-methoxy-5-[1-[(2R)-2-sulfanylpropoxy]ethenylamino]phenoxy]pentoxy]-4-methoxy-2-[(2R)-2-methyl-4-methylidenepyrrolidine-1-carbonyl]phenyl]carbamate.

What is the SMILES notation for tert-butyl N-[5-[5-[4-[(4-hydroxy-2-methylidenebutyl)carbamoyl]-2-methoxy-5-[1-[(2R)-2-sulfanylpropoxy]ethenylamino]phenoxy]pentoxy]-4-methoxy-2-[(2R)-2-methyl-4-methylidenepyrrolidine-1-carbonyl]phenyl]carbamate?

The canonical SMILES for tert-butyl N-[5-[5-[4-[(4-hydroxy-2-methylidenebutyl)carbamoyl]-2-methoxy-5-[1-[(2R)-2-sulfanylpropoxy]ethenylamino]phenoxy]pentoxy]-4-methoxy-2-[(2R)-2-methyl-4-methylidenepyrrolidine-1-carbonyl]phenyl]carbamate is C=C(CCO)CNC(=O)c1cc(OC)c(OCCCCCOc2cc(NC(=O)OC(C)(C)C)c(C(=O)N3CC(=C)C[C@H]3C)cc2OC)cc1NC(=C)OC[C@@H](C)S.

What is the InChIKey of tert-butyl N-[5-[5-[4-[(4-hydroxy-2-methylidenebutyl)carbamoyl]-2-methoxy-5-[1-[(2R)-2-sulfanylpropoxy]ethenylamino]phenoxy]pentoxy]-4-methoxy-2-[(2R)-2-methyl-4-methylidenepyrrolidine-1-carbonyl]phenyl]carbamate?

The InChIKey is CUWQEKQIJKSWNM-FQLXRVMXSA-N. The full InChI is InChI=1S/C42H60N4O10S/c1-26(14-15-47)23-43-39(48)31-19-35(51-9)37(21-33(31)44-30(5)55-25-29(4)57)53-16-12-11-13-17-54-38-22-34(45-41(50)56-42(6,7)8)32(20-36(38)52-10)40(49)46-24-27(2)18-28(46)3/h19-22,28-29,44,47,57H,1-2,5,11-18,23-25H2,3-4,6-10H3,(H,43,48)(H,45,50)/t28-,29-/m1/s1.

What are the key properties of tert-butyl N-[5-[5-[4-[(4-hydroxy-2-methylidenebutyl)carbamoyl]-2-methoxy-5-[1-[(2R)-2-sulfanylpropoxy]ethenylamino]phenoxy]pentoxy]-4-methoxy-2-[(2R)-2-methyl-4-methylidenepyrrolidine-1-carbonyl]phenyl]carbamate?

tert-butyl N-[5-[5-[4-[(4-hydroxy-2-methylidenebutyl)carbamoyl]-2-methoxy-5-[1-[(2R)-2-sulfanylpropoxy]ethenylamino]phenoxy]pentoxy]-4-methoxy-2-[(2R)-2-methyl-4-methylidenepyrrolidine-1-carbonyl]phenyl]carbamate has a molecular weight of 813.03 g/mol, XLogP of 7.36, 22 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[5-[5-[4-[(4-hydroxy-2-methylidenebutyl)carbamoyl]-2-methoxy-5-[1-[(2R)-2-sulfanylpropoxy]ethenylamino]phenoxy]pentoxy]-4-methoxy-2-[(2R)-2-methyl-4-methylidenepyrrolidine-1-carbonyl]phenyl]carbamate is sourced from PubChem (CID 129046928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).