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

C44H61N5O5 — CID 10887136

About tert-butyl N-[(E)-6-[[(2R)-1-[[(2R)-1-[4-[(dimethylamino)methyl]piperidin-1-yl]-1-oxo-3-phenylpropan-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-[(dimethylamino)methyl]piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-methylamino]-2-methyl-6-oxohex-4-en-2-yl]carbamate (PubChem CID 10887136) has the molecular formula C44H61N5O5 and a molecular weight of 740.00 g/mol. Its IUPAC name is tert-butyl N-[(E)-6-[[(2R)-1-[[(2R)-1-[4-[(dimethylamino)methyl]piperidin-1-yl]-1-oxo-3-phenylpropan-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-[(dimethylamino)methyl]piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-methylamino]-2-methyl-6-oxohex-4-en-2-yl]carbamate
• PubChem CID: 10887136
• Molecular Formula: C44H61N5O5
• Molecular Weight: 740.00 g/mol
• Exact Mass: 739.47
• IUPAC Name: tert-butyl N-[(E)-6-[[(2R)-1-[[(2R)-1-[4-[(dimethylamino)methyl]piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-methylamino]-2-methyl-6-oxohex-4-en-2-yl]carbamate
• SMILES: CN(C)CC1CCN(C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H](Cc2ccc3ccccc3c2)N(C)C(=O)/C=C/CC(C)(C)NC(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C44H61N5O5/c1-43(2,3)54-42(53)45-44(4,5)25-15-20-39(50)47(8)37(30-34-21-22-35-18-13-14-19-36(35)28-34)40(51)48(9)38(29-32-16-11-10-12-17-32)41(52)49-26-23-33(24-27-49)31-46(6)7/h10-22,28,33,37-38H,23-27,29-31H2,1-9H3,(H,45,53)/b20-15+/t37-,38-/m1/s1
• InChIKey: NKDDRQWETOYMIV-ZBDADZDKSA-N
• XLogP: 6.33
• TPSA: 102.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.00
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	1
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-[[(2R)-1-[4-[(dimethylamino)methyl]piperidin-1-yl]-1-oxo-3-phenylpropan-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-[(dimethylamino)methyl]piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-methylamino]-2-methyl-6-oxohex-4-en-2-yl]carbamate (CID 10887136) is tert-butyl N-[(E)-6-[[(2R)-1-[[(2R)-1-[4-[(dimethylamino)methyl]piperidin-1-yl]-1-oxo-3-phenylpropan-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-[(dimethylamino)methyl]piperidin-1-yl]-1-oxo-3-phenylpropan-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-[(dimethylamino)methyl]piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-methylamino]-2-methyl-6-oxohex-4-en-2-yl]carbamate is CN(C)CC1CCN(C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H](Cc2ccc3ccccc3c2)N(C)C(=O)/C=C/CC(C)(C)NC(=O)OC(C)(C)C)CC1.

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

The InChIKey is NKDDRQWETOYMIV-ZBDADZDKSA-N. The full InChI is InChI=1S/C44H61N5O5/c1-43(2,3)54-42(53)45-44(4,5)25-15-20-39(50)47(8)37(30-34-21-22-35-18-13-14-19-36(35)28-34)40(51)48(9)38(29-32-16-11-10-12-17-32)41(52)49-26-23-33(24-27-49)31-46(6)7/h10-22,28,33,37-38H,23-27,29-31H2,1-9H3,(H,45,53)/b20-15+/t37-,38-/m1/s1.

What are the key properties of tert-butyl N-[(E)-6-[[(2R)-1-[[(2R)-1-[4-[(dimethylamino)methyl]piperidin-1-yl]-1-oxo-3-phenylpropan-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-[(dimethylamino)methyl]piperidin-1-yl]-1-oxo-3-phenylpropan-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 740.00 g/mol, XLogP of 6.33, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(E)-6-[[(2R)-1-[[(2R)-1-[4-[(dimethylamino)methyl]piperidin-1-yl]-1-oxo-3-phenylpropan-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 10887136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).