tert-butyl N-[[4-[3-[3-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]pyrrol-1-yl]sulfonylphenyl]phenyl]methyl]carbamate

C30H35N3O7S — CID 91556352

About tert-butyl N-[[4-[3-[3-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]pyrrol-1-yl]sulfonylphenyl]phenyl]methyl]carbamate

tert-butyl N-[[4-[3-[3-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]pyrrol-1-yl]sulfonylphenyl]phenyl]methyl]carbamate (PubChem CID 91556352) has the molecular formula C30H35N3O7S and a molecular weight of 581.69 g/mol. Its IUPAC name is tert-butyl N-[[4-[3-[3-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]pyrrol-1-yl]sulfonylphenyl]phenyl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[4-[3-[3-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]pyrrol-1-yl]sulfonylphenyl]phenyl]methyl]carbamate
• PubChem CID: 91556352
• Molecular Formula: C30H35N3O7S
• Molecular Weight: 581.69 g/mol
• Exact Mass: 581.22
• IUPAC Name: tert-butyl N-[[4-[3-[3-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]pyrrol-1-yl]sulfonylphenyl]phenyl]methyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCc1ccc(-c2cccc(S(=O)(=O)n3ccc(C=CC(=O)NOC4CCCCO4)c3)c2)cc1
• InChI: InChI=1S/C30H35N3O7S/c1-30(2,3)39-29(35)31-20-22-10-13-24(14-11-22)25-7-6-8-26(19-25)41(36,37)33-17-16-23(21-33)12-15-27(34)32-40-28-9-4-5-18-38-28/h6-8,10-17,19,21,28H,4-5,9,18,20H2,1-3H3,(H,31,35)(H,32,34)
• InChIKey: XTXGJZYAOSBDGH-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 124.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.69
LogP ≤ 5	5.00
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-[[4-[3-[3-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]pyrrol-1-yl]sulfonylphenyl]phenyl]methyl]carbamate?

The IUPAC name of tert-butyl N-[[4-[3-[3-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]pyrrol-1-yl]sulfonylphenyl]phenyl]methyl]carbamate (CID 91556352) is tert-butyl N-[[4-[3-[3-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]pyrrol-1-yl]sulfonylphenyl]phenyl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-[[4-[3-[3-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]pyrrol-1-yl]sulfonylphenyl]phenyl]methyl]carbamate?

The canonical SMILES for tert-butyl N-[[4-[3-[3-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]pyrrol-1-yl]sulfonylphenyl]phenyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1ccc(-c2cccc(S(=O)(=O)n3ccc(C=CC(=O)NOC4CCCCO4)c3)c2)cc1.

What is the InChIKey of tert-butyl N-[[4-[3-[3-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]pyrrol-1-yl]sulfonylphenyl]phenyl]methyl]carbamate?

The InChIKey is XTXGJZYAOSBDGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O7S/c1-30(2,3)39-29(35)31-20-22-10-13-24(14-11-22)25-7-6-8-26(19-25)41(36,37)33-17-16-23(21-33)12-15-27(34)32-40-28-9-4-5-18-38-28/h6-8,10-17,19,21,28H,4-5,9,18,20H2,1-3H3,(H,31,35)(H,32,34).

What are the key properties of tert-butyl N-[[4-[3-[3-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]pyrrol-1-yl]sulfonylphenyl]phenyl]methyl]carbamate?

tert-butyl N-[[4-[3-[3-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]pyrrol-1-yl]sulfonylphenyl]phenyl]methyl]carbamate has a molecular weight of 581.69 g/mol, XLogP of 5.00, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[4-[3-[3-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]pyrrol-1-yl]sulfonylphenyl]phenyl]methyl]carbamate is sourced from PubChem (CID 91556352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).