tert-butyl N-[4-[4-[[(2S,4R)-5-oxo-1-[3-(4-phenylmethoxyphenyl)propyl]-4-prop-2-enylpyrrolidin-2-yl]methoxy]phenyl]butyl]carbamate

C39H50N2O5 — CID 22863419

About tert-butyl N-[4-[4-[[(2S,4R)-5-oxo-1-[3-(4-phenylmethoxyphenyl)propyl]-4-prop-2-enylpyrrolidin-2-yl]methoxy]phenyl]butyl]carbamate

tert-butyl N-[4-[4-[[(2S,4R)-5-oxo-1-[3-(4-phenylmethoxyphenyl)propyl]-4-prop-2-enylpyrrolidin-2-yl]methoxy]phenyl]butyl]carbamate (PubChem CID 22863419) has the molecular formula C39H50N2O5 and a molecular weight of 626.84 g/mol. Its IUPAC name is tert-butyl N-[4-[4-[[(2S,4R)-5-oxo-1-[3-(4-phenylmethoxyphenyl)propyl]-4-prop-2-enylpyrrolidin-2-yl]methoxy]phenyl]butyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[4-[[(2S,4R)-5-oxo-1-[3-(4-phenylmethoxyphenyl)propyl]-4-prop-2-enylpyrrolidin-2-yl]methoxy]phenyl]butyl]carbamate
• PubChem CID: 22863419
• Molecular Formula: C39H50N2O5
• Molecular Weight: 626.84 g/mol
• Exact Mass: 626.37
• IUPAC Name: tert-butyl N-[4-[4-[[(2S,4R)-5-oxo-1-[3-(4-phenylmethoxyphenyl)propyl]-4-prop-2-enylpyrrolidin-2-yl]methoxy]phenyl]butyl]carbamate
• SMILES: C=CC[C@@H]1C[C@@H](COc2ccc(CCCCNC(=O)OC(C)(C)C)cc2)N(CCCc2ccc(OCc3ccccc3)cc2)C1=O
• InChI: InChI=1S/C39H50N2O5/c1-5-12-33-27-34(29-45-36-23-17-30(18-24-36)13-9-10-25-40-38(43)46-39(2,3)4)41(37(33)42)26-11-16-31-19-21-35(22-20-31)44-28-32-14-7-6-8-15-32/h5-8,14-15,17-24,33-34H,1,9-13,16,25-29H2,2-4H3,(H,40,43)/t33-,34+/m1/s1
• InChIKey: KJWMQRZQMXEEEL-NOCHOARKSA-N
• XLogP: 7.92
• TPSA: 77.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 17
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.84
LogP ≤ 5	7.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-[4-[[(2S,4R)-5-oxo-1-[3-(4-phenylmethoxyphenyl)propyl]-4-prop-2-enylpyrrolidin-2-yl]methoxy]phenyl]butyl]carbamate?

The IUPAC name of tert-butyl N-[4-[4-[[(2S,4R)-5-oxo-1-[3-(4-phenylmethoxyphenyl)propyl]-4-prop-2-enylpyrrolidin-2-yl]methoxy]phenyl]butyl]carbamate (CID 22863419) is tert-butyl N-[4-[4-[[(2S,4R)-5-oxo-1-[3-(4-phenylmethoxyphenyl)propyl]-4-prop-2-enylpyrrolidin-2-yl]methoxy]phenyl]butyl]carbamate.

What is the SMILES notation for tert-butyl N-[4-[4-[[(2S,4R)-5-oxo-1-[3-(4-phenylmethoxyphenyl)propyl]-4-prop-2-enylpyrrolidin-2-yl]methoxy]phenyl]butyl]carbamate?

The canonical SMILES for tert-butyl N-[4-[4-[[(2S,4R)-5-oxo-1-[3-(4-phenylmethoxyphenyl)propyl]-4-prop-2-enylpyrrolidin-2-yl]methoxy]phenyl]butyl]carbamate is C=CC[C@@H]1C[C@@H](COc2ccc(CCCCNC(=O)OC(C)(C)C)cc2)N(CCCc2ccc(OCc3ccccc3)cc2)C1=O.

What is the InChIKey of tert-butyl N-[4-[4-[[(2S,4R)-5-oxo-1-[3-(4-phenylmethoxyphenyl)propyl]-4-prop-2-enylpyrrolidin-2-yl]methoxy]phenyl]butyl]carbamate?

The InChIKey is KJWMQRZQMXEEEL-NOCHOARKSA-N. The full InChI is InChI=1S/C39H50N2O5/c1-5-12-33-27-34(29-45-36-23-17-30(18-24-36)13-9-10-25-40-38(43)46-39(2,3)4)41(37(33)42)26-11-16-31-19-21-35(22-20-31)44-28-32-14-7-6-8-15-32/h5-8,14-15,17-24,33-34H,1,9-13,16,25-29H2,2-4H3,(H,40,43)/t33-,34+/m1/s1.

What are the key properties of tert-butyl N-[4-[4-[[(2S,4R)-5-oxo-1-[3-(4-phenylmethoxyphenyl)propyl]-4-prop-2-enylpyrrolidin-2-yl]methoxy]phenyl]butyl]carbamate?

tert-butyl N-[4-[4-[[(2S,4R)-5-oxo-1-[3-(4-phenylmethoxyphenyl)propyl]-4-prop-2-enylpyrrolidin-2-yl]methoxy]phenyl]butyl]carbamate has a molecular weight of 626.84 g/mol, XLogP of 7.92, 17 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[4-[[(2S,4R)-5-oxo-1-[3-(4-phenylmethoxyphenyl)propyl]-4-prop-2-enylpyrrolidin-2-yl]methoxy]phenyl]butyl]carbamate is sourced from PubChem (CID 22863419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).