tert-butyl N-[(E)-6-[[(2R)-1-[2-[2-(benzenesulfonamido)phenyl]ethyl-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-methylamino]-2-methyl-6-oxohex-4-en-2-yl]carbamate

C41H50N4O6S — CID 59965084

About tert-butyl N-[(E)-6-[[(2R)-1-[2-[2-(benzenesulfonamido)phenyl]ethyl-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-methylamino]-2-methyl-6-oxohex-4-en-2-yl]carbamate

tert-butyl N-[(E)-6-[[(2R)-1-[2-[2-(benzenesulfonamido)phenyl]ethyl-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-methylamino]-2-methyl-6-oxohex-4-en-2-yl]carbamate (PubChem CID 59965084) has the molecular formula C41H50N4O6S and a molecular weight of 726.94 g/mol. Its IUPAC name is tert-butyl N-[(E)-6-[[(2R)-1-[2-[2-(benzenesulfonamido)phenyl]ethyl-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-methylamino]-2-methyl-6-oxohex-4-en-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(E)-6-[[(2R)-1-[2-[2-(benzenesulfonamido)phenyl]ethyl-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-methylamino]-2-methyl-6-oxohex-4-en-2-yl]carbamate
• PubChem CID: 59965084
• Molecular Formula: C41H50N4O6S
• Molecular Weight: 726.94 g/mol
• Exact Mass: 726.35
• IUPAC Name: tert-butyl N-[(E)-6-[[(2R)-1-[2-[2-(benzenesulfonamido)phenyl]ethyl-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-methylamino]-2-methyl-6-oxohex-4-en-2-yl]carbamate
• SMILES: CN(CCc1ccccc1NS(=O)(=O)c1ccccc1)C(=O)[C@@H](Cc1ccc2ccccc2c1)N(C)C(=O)/C=C/CC(C)(C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C41H50N4O6S/c1-40(2,3)51-39(48)42-41(4,5)26-15-22-37(46)45(7)36(29-30-23-24-31-16-11-12-18-33(31)28-30)38(47)44(6)27-25-32-17-13-14-21-35(32)43-52(49,50)34-19-9-8-10-20-34/h8-24,28,36,43H,25-27,29H2,1-7H3,(H,42,48)/b22-15+/t36-/m1/s1
• InChIKey: MGACKQQSBCULAV-UGEDMRGCSA-N
• XLogP: 6.96
• TPSA: 125.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.94
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E)-6-[[(2R)-1-[2-[2-(benzenesulfonamido)phenyl]ethyl-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-methylamino]-2-methyl-6-oxohex-4-en-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(E)-6-[[(2R)-1-[2-[2-(benzenesulfonamido)phenyl]ethyl-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-methylamino]-2-methyl-6-oxohex-4-en-2-yl]carbamate (CID 59965084) is tert-butyl N-[(E)-6-[[(2R)-1-[2-[2-(benzenesulfonamido)phenyl]ethyl-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-methylamino]-2-methyl-6-oxohex-4-en-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(E)-6-[[(2R)-1-[2-[2-(benzenesulfonamido)phenyl]ethyl-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-methylamino]-2-methyl-6-oxohex-4-en-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(E)-6-[[(2R)-1-[2-[2-(benzenesulfonamido)phenyl]ethyl-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-methylamino]-2-methyl-6-oxohex-4-en-2-yl]carbamate is CN(CCc1ccccc1NS(=O)(=O)c1ccccc1)C(=O)[C@@H](Cc1ccc2ccccc2c1)N(C)C(=O)/C=C/CC(C)(C)NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[(E)-6-[[(2R)-1-[2-[2-(benzenesulfonamido)phenyl]ethyl-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-methylamino]-2-methyl-6-oxohex-4-en-2-yl]carbamate?

The InChIKey is MGACKQQSBCULAV-UGEDMRGCSA-N. The full InChI is InChI=1S/C41H50N4O6S/c1-40(2,3)51-39(48)42-41(4,5)26-15-22-37(46)45(7)36(29-30-23-24-31-16-11-12-18-33(31)28-30)38(47)44(6)27-25-32-17-13-14-21-35(32)43-52(49,50)34-19-9-8-10-20-34/h8-24,28,36,43H,25-27,29H2,1-7H3,(H,42,48)/b22-15+/t36-/m1/s1.

What are the key properties of tert-butyl N-[(E)-6-[[(2R)-1-[2-[2-(benzenesulfonamido)phenyl]ethyl-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-methylamino]-2-methyl-6-oxohex-4-en-2-yl]carbamate?

tert-butyl N-[(E)-6-[[(2R)-1-[2-[2-(benzenesulfonamido)phenyl]ethyl-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-methylamino]-2-methyl-6-oxohex-4-en-2-yl]carbamate has a molecular weight of 726.94 g/mol, XLogP of 6.96, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(E)-6-[[(2R)-1-[2-[2-(benzenesulfonamido)phenyl]ethyl-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-methylamino]-2-methyl-6-oxohex-4-en-2-yl]carbamate is sourced from PubChem (CID 59965084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).