tert-butyl N-[(1R,2S)-2-methoxy-1-[(2R,3S)-1-[(4-methoxyphenyl)methyl]-5-oxo-3-[(Z)-prop-1-enyl]pyrrolidin-2-yl]-2-methylpentyl]carbamate

C27H42N2O5 — CID 11420119

About tert-butyl N-[(1R,2S)-2-methoxy-1-[(2R,3S)-1-[(4-methoxyphenyl)methyl]-5-oxo-3-[(Z)-prop-1-enyl]pyrrolidin-2-yl]-2-methylpentyl]carbamate

tert-butyl N-[(1R,2S)-2-methoxy-1-[(2R,3S)-1-[(4-methoxyphenyl)methyl]-5-oxo-3-[(Z)-prop-1-enyl]pyrrolidin-2-yl]-2-methylpentyl]carbamate (PubChem CID 11420119) has the molecular formula C27H42N2O5 and a molecular weight of 474.64 g/mol. Its IUPAC name is tert-butyl N-[(1R,2S)-2-methoxy-1-[(2R,3S)-1-[(4-methoxyphenyl)methyl]-5-oxo-3-[(Z)-prop-1-enyl]pyrrolidin-2-yl]-2-methylpentyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1R,2S)-2-methoxy-1-[(2R,3S)-1-[(4-methoxyphenyl)methyl]-5-oxo-3-[(Z)-prop-1-enyl]pyrrolidin-2-yl]-2-methylpentyl]carbamate
• PubChem CID: 11420119
• Molecular Formula: C27H42N2O5
• Molecular Weight: 474.64 g/mol
• Exact Mass: 474.31
• IUPAC Name: tert-butyl N-[(1R,2S)-2-methoxy-1-[(2R,3S)-1-[(4-methoxyphenyl)methyl]-5-oxo-3-[(Z)-prop-1-enyl]pyrrolidin-2-yl]-2-methylpentyl]carbamate
• SMILES: C/C=C\[C@@H]1CC(=O)N(Cc2ccc(OC)cc2)[C@H]1[C@@H](NC(=O)OC(C)(C)C)[C@](C)(CCC)OC
• InChI: InChI=1S/C27H42N2O5/c1-9-11-20-17-22(30)29(18-19-12-14-21(32-7)15-13-19)23(20)24(27(6,33-8)16-10-2)28-25(31)34-26(3,4)5/h9,11-15,20,23-24H,10,16-18H2,1-8H3,(H,28,31)/b11-9-/t20-,23-,24-,27+/m1/s1
• InChIKey: PFQMGLIHNWVYDA-UARRIYPESA-N
• XLogP: 5.09
• TPSA: 77.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.64
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,2S)-2-methoxy-1-[(2R,3S)-1-[(4-methoxyphenyl)methyl]-5-oxo-3-[(Z)-prop-1-enyl]pyrrolidin-2-yl]-2-methylpentyl]carbamate?

The IUPAC name of tert-butyl N-[(1R,2S)-2-methoxy-1-[(2R,3S)-1-[(4-methoxyphenyl)methyl]-5-oxo-3-[(Z)-prop-1-enyl]pyrrolidin-2-yl]-2-methylpentyl]carbamate (CID 11420119) is tert-butyl N-[(1R,2S)-2-methoxy-1-[(2R,3S)-1-[(4-methoxyphenyl)methyl]-5-oxo-3-[(Z)-prop-1-enyl]pyrrolidin-2-yl]-2-methylpentyl]carbamate.

What is the SMILES notation for tert-butyl N-[(1R,2S)-2-methoxy-1-[(2R,3S)-1-[(4-methoxyphenyl)methyl]-5-oxo-3-[(Z)-prop-1-enyl]pyrrolidin-2-yl]-2-methylpentyl]carbamate?

The canonical SMILES for tert-butyl N-[(1R,2S)-2-methoxy-1-[(2R,3S)-1-[(4-methoxyphenyl)methyl]-5-oxo-3-[(Z)-prop-1-enyl]pyrrolidin-2-yl]-2-methylpentyl]carbamate is C/C=C\[C@@H]1CC(=O)N(Cc2ccc(OC)cc2)[C@H]1[C@@H](NC(=O)OC(C)(C)C)[C@](C)(CCC)OC.

What is the InChIKey of tert-butyl N-[(1R,2S)-2-methoxy-1-[(2R,3S)-1-[(4-methoxyphenyl)methyl]-5-oxo-3-[(Z)-prop-1-enyl]pyrrolidin-2-yl]-2-methylpentyl]carbamate?

The InChIKey is PFQMGLIHNWVYDA-UARRIYPESA-N. The full InChI is InChI=1S/C27H42N2O5/c1-9-11-20-17-22(30)29(18-19-12-14-21(32-7)15-13-19)23(20)24(27(6,33-8)16-10-2)28-25(31)34-26(3,4)5/h9,11-15,20,23-24H,10,16-18H2,1-8H3,(H,28,31)/b11-9-/t20-,23-,24-,27+/m1/s1.

What are the key properties of tert-butyl N-[(1R,2S)-2-methoxy-1-[(2R,3S)-1-[(4-methoxyphenyl)methyl]-5-oxo-3-[(Z)-prop-1-enyl]pyrrolidin-2-yl]-2-methylpentyl]carbamate?

tert-butyl N-[(1R,2S)-2-methoxy-1-[(2R,3S)-1-[(4-methoxyphenyl)methyl]-5-oxo-3-[(Z)-prop-1-enyl]pyrrolidin-2-yl]-2-methylpentyl]carbamate has a molecular weight of 474.64 g/mol, XLogP of 5.09, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1R,2S)-2-methoxy-1-[(2R,3S)-1-[(4-methoxyphenyl)methyl]-5-oxo-3-[(Z)-prop-1-enyl]pyrrolidin-2-yl]-2-methylpentyl]carbamate is sourced from PubChem (CID 11420119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).