tert-butyl N-[(3S)-1-[[3-bromo-4-(3-hydroxy-4-methoxyphenyl)phenyl]methyl]pyrrolidin-3-yl]-N-[[4-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]phenyl]methyl]carbamate

C38H46BrN3O7 — CID 177282667

About tert-butyl N-[(3S)-1-[[3-bromo-4-(3-hydroxy-4-methoxyphenyl)phenyl]methyl]pyrrolidin-3-yl]-N-[[4-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]phenyl]methyl]carbamate

tert-butyl N-[(3S)-1-[[3-bromo-4-(3-hydroxy-4-methoxyphenyl)phenyl]methyl]pyrrolidin-3-yl]-N-[[4-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]phenyl]methyl]carbamate (PubChem CID 177282667) has the molecular formula C38H46BrN3O7 and a molecular weight of 736.70 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-[[3-bromo-4-(3-hydroxy-4-methoxyphenyl)phenyl]methyl]pyrrolidin-3-yl]-N-[[4-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]phenyl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3S)-1-[[3-bromo-4-(3-hydroxy-4-methoxyphenyl)phenyl]methyl]pyrrolidin-3-yl]-N-[[4-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]phenyl]methyl]carbamate
• PubChem CID: 177282667
• Molecular Formula: C38H46BrN3O7
• Molecular Weight: 736.70 g/mol
• Exact Mass: 735.25
• IUPAC Name: tert-butyl N-[(3S)-1-[[3-bromo-4-(3-hydroxy-4-methoxyphenyl)phenyl]methyl]pyrrolidin-3-yl]-N-[[4-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]phenyl]methyl]carbamate
• SMILES: COc1ccc(-c2ccc(CN3CC[C@H](N(Cc4ccc(/C=C/C(=O)NOC5CCCCO5)cc4)C(=O)OC(C)(C)C)C3)cc2Br)cc1O
• InChI: InChI=1S/C38H46BrN3O7/c1-38(2,3)48-37(45)42(24-27-10-8-26(9-11-27)13-17-35(44)40-49-36-7-5-6-20-47-36)30-18-19-41(25-30)23-28-12-15-31(32(39)21-28)29-14-16-34(46-4)33(43)22-29/h8-17,21-22,30,36,43H,5-7,18-20,23-25H2,1-4H3,(H,40,44)/b17-13+/t30-,36?/m0/s1
• InChIKey: RBPCKIZTLSHSOM-UOOONYJLSA-N
• XLogP: 7.43
• TPSA: 109.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.70
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-1-[[3-bromo-4-(3-hydroxy-4-methoxyphenyl)phenyl]methyl]pyrrolidin-3-yl]-N-[[4-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]phenyl]methyl]carbamate?

The IUPAC name of tert-butyl N-[(3S)-1-[[3-bromo-4-(3-hydroxy-4-methoxyphenyl)phenyl]methyl]pyrrolidin-3-yl]-N-[[4-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]phenyl]methyl]carbamate (CID 177282667) is tert-butyl N-[(3S)-1-[[3-bromo-4-(3-hydroxy-4-methoxyphenyl)phenyl]methyl]pyrrolidin-3-yl]-N-[[4-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]phenyl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-[(3S)-1-[[3-bromo-4-(3-hydroxy-4-methoxyphenyl)phenyl]methyl]pyrrolidin-3-yl]-N-[[4-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]phenyl]methyl]carbamate?

The canonical SMILES for tert-butyl N-[(3S)-1-[[3-bromo-4-(3-hydroxy-4-methoxyphenyl)phenyl]methyl]pyrrolidin-3-yl]-N-[[4-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]phenyl]methyl]carbamate is COc1ccc(-c2ccc(CN3CC[C@H](N(Cc4ccc(/C=C/C(=O)NOC5CCCCO5)cc4)C(=O)OC(C)(C)C)C3)cc2Br)cc1O.

What is the InChIKey of tert-butyl N-[(3S)-1-[[3-bromo-4-(3-hydroxy-4-methoxyphenyl)phenyl]methyl]pyrrolidin-3-yl]-N-[[4-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]phenyl]methyl]carbamate?

The InChIKey is RBPCKIZTLSHSOM-UOOONYJLSA-N. The full InChI is InChI=1S/C38H46BrN3O7/c1-38(2,3)48-37(45)42(24-27-10-8-26(9-11-27)13-17-35(44)40-49-36-7-5-6-20-47-36)30-18-19-41(25-30)23-28-12-15-31(32(39)21-28)29-14-16-34(46-4)33(43)22-29/h8-17,21-22,30,36,43H,5-7,18-20,23-25H2,1-4H3,(H,40,44)/b17-13+/t30-,36?/m0/s1.

What are the key properties of tert-butyl N-[(3S)-1-[[3-bromo-4-(3-hydroxy-4-methoxyphenyl)phenyl]methyl]pyrrolidin-3-yl]-N-[[4-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]phenyl]methyl]carbamate?

tert-butyl N-[(3S)-1-[[3-bromo-4-(3-hydroxy-4-methoxyphenyl)phenyl]methyl]pyrrolidin-3-yl]-N-[[4-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]phenyl]methyl]carbamate has a molecular weight of 736.70 g/mol, XLogP of 7.43, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3S)-1-[[3-bromo-4-(3-hydroxy-4-methoxyphenyl)phenyl]methyl]pyrrolidin-3-yl]-N-[[4-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]phenyl]methyl]carbamate is sourced from PubChem (CID 177282667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).