tert-butyl N-[(E)-6-[[(2R)-1-[[(2R)-1-(4-hydroxypiperidin-1-yl)-1-oxo-3-thiophen-2-ylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-methylamino]-2-methyl-6-oxohex-4-en-2-yl]carbamate

C39H52N4O6S — CID 10985367

About tert-butyl N-[(E)-6-[[(2R)-1-[[(2R)-1-(4-hydroxypiperidin-1-yl)-1-oxo-3-thiophen-2-ylpropan-2-yl]-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-[[(2R)-1-(4-hydroxypiperidin-1-yl)-1-oxo-3-thiophen-2-ylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-methylamino]-2-methyl-6-oxohex-4-en-2-yl]carbamate (PubChem CID 10985367) has the molecular formula C39H52N4O6S and a molecular weight of 704.93 g/mol. Its IUPAC name is tert-butyl N-[(E)-6-[[(2R)-1-[[(2R)-1-(4-hydroxypiperidin-1-yl)-1-oxo-3-thiophen-2-ylpropan-2-yl]-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-[[(2R)-1-(4-hydroxypiperidin-1-yl)-1-oxo-3-thiophen-2-ylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-methylamino]-2-methyl-6-oxohex-4-en-2-yl]carbamate
• PubChem CID: 10985367
• Molecular Formula: C39H52N4O6S
• Molecular Weight: 704.93 g/mol
• Exact Mass: 704.36
• IUPAC Name: tert-butyl N-[(E)-6-[[(2R)-1-[[(2R)-1-(4-hydroxypiperidin-1-yl)-1-oxo-3-thiophen-2-ylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-methylamino]-2-methyl-6-oxohex-4-en-2-yl]carbamate
• SMILES: CN(C(=O)/C=C/CC(C)(C)NC(=O)OC(C)(C)C)[C@H](Cc1ccc2ccccc2c1)C(=O)N(C)[C@H](Cc1cccs1)C(=O)N1CCC(O)CC1
• InChI: InChI=1S/C39H52N4O6S/c1-38(2,3)49-37(48)40-39(4,5)20-10-15-34(45)41(6)32(25-27-16-17-28-12-8-9-13-29(28)24-27)35(46)42(7)33(26-31-14-11-23-50-31)36(47)43-21-18-30(44)19-22-43/h8-17,23-24,30,32-33,44H,18-22,25-26H2,1-7H3,(H,40,48)/b15-10+/t32-,33-/m1/s1
• InChIKey: WZYMPQSMBKFQPL-NYXBUNIMSA-N
• XLogP: 5.57
• TPSA: 119.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.93
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[[(2R)-1-(4-hydroxypiperidin-1-yl)-1-oxo-3-thiophen-2-ylpropan-2-yl]-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-[[(2R)-1-(4-hydroxypiperidin-1-yl)-1-oxo-3-thiophen-2-ylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-methylamino]-2-methyl-6-oxohex-4-en-2-yl]carbamate (CID 10985367) is tert-butyl N-[(E)-6-[[(2R)-1-[[(2R)-1-(4-hydroxypiperidin-1-yl)-1-oxo-3-thiophen-2-ylpropan-2-yl]-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-[[(2R)-1-(4-hydroxypiperidin-1-yl)-1-oxo-3-thiophen-2-ylpropan-2-yl]-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-[[(2R)-1-(4-hydroxypiperidin-1-yl)-1-oxo-3-thiophen-2-ylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-methylamino]-2-methyl-6-oxohex-4-en-2-yl]carbamate is CN(C(=O)/C=C/CC(C)(C)NC(=O)OC(C)(C)C)[C@H](Cc1ccc2ccccc2c1)C(=O)N(C)[C@H](Cc1cccs1)C(=O)N1CCC(O)CC1.

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

The InChIKey is WZYMPQSMBKFQPL-NYXBUNIMSA-N. The full InChI is InChI=1S/C39H52N4O6S/c1-38(2,3)49-37(48)40-39(4,5)20-10-15-34(45)41(6)32(25-27-16-17-28-12-8-9-13-29(28)24-27)35(46)42(7)33(26-31-14-11-23-50-31)36(47)43-21-18-30(44)19-22-43/h8-17,23-24,30,32-33,44H,18-22,25-26H2,1-7H3,(H,40,48)/b15-10+/t32-,33-/m1/s1.

What are the key properties of tert-butyl N-[(E)-6-[[(2R)-1-[[(2R)-1-(4-hydroxypiperidin-1-yl)-1-oxo-3-thiophen-2-ylpropan-2-yl]-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-[[(2R)-1-(4-hydroxypiperidin-1-yl)-1-oxo-3-thiophen-2-ylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-methylamino]-2-methyl-6-oxohex-4-en-2-yl]carbamate has a molecular weight of 704.93 g/mol, XLogP of 5.57, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(E)-6-[[(2R)-1-[[(2R)-1-(4-hydroxypiperidin-1-yl)-1-oxo-3-thiophen-2-ylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-methylamino]-2-methyl-6-oxohex-4-en-2-yl]carbamate is sourced from PubChem (CID 10985367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).