tert-butyl N-[1-[(E)-4-[[(2R)-1-[[(2R)-1-(4-hydroxypiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-methylamino]-4-oxobut-2-enyl]cyclobutyl]carbamate

C42H54N4O6 — CID 11814540

About tert-butyl N-[1-[(E)-4-[[(2R)-1-[[(2R)-1-(4-hydroxypiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-methylamino]-4-oxobut-2-enyl]cyclobutyl]carbamate

tert-butyl N-[1-[(E)-4-[[(2R)-1-[[(2R)-1-(4-hydroxypiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-methylamino]-4-oxobut-2-enyl]cyclobutyl]carbamate (PubChem CID 11814540) has the molecular formula C42H54N4O6 and a molecular weight of 710.92 g/mol. Its IUPAC name is tert-butyl N-[1-[(E)-4-[[(2R)-1-[[(2R)-1-(4-hydroxypiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-methylamino]-4-oxobut-2-enyl]cyclobutyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[(E)-4-[[(2R)-1-[[(2R)-1-(4-hydroxypiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-methylamino]-4-oxobut-2-enyl]cyclobutyl]carbamate
• PubChem CID: 11814540
• Molecular Formula: C42H54N4O6
• Molecular Weight: 710.92 g/mol
• Exact Mass: 710.40
• IUPAC Name: tert-butyl N-[1-[(E)-4-[[(2R)-1-[[(2R)-1-(4-hydroxypiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-methylamino]-4-oxobut-2-enyl]cyclobutyl]carbamate
• SMILES: CN(C(=O)/C=C/CC1(NC(=O)OC(C)(C)C)CCC1)[C@H](Cc1ccc2ccccc2c1)C(=O)N(C)[C@H](Cc1ccccc1)C(=O)N1CCC(O)CC1
• InChI: InChI=1S/C42H54N4O6/c1-41(2,3)52-40(51)43-42(23-12-24-42)22-11-17-37(48)44(4)35(29-31-18-19-32-15-9-10-16-33(32)27-31)38(49)45(5)36(28-30-13-7-6-8-14-30)39(50)46-25-20-34(47)21-26-46/h6-11,13-19,27,34-36,47H,12,20-26,28-29H2,1-5H3,(H,43,51)/b17-11+/t35-,36-/m1/s1
• InChIKey: RFBUYBZHABLWRP-FUNOIOMASA-N
• XLogP: 5.66
• TPSA: 119.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.92
LogP ≤ 5	5.66
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-[1-[(E)-4-[[(2R)-1-[[(2R)-1-(4-hydroxypiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-methylamino]-4-oxobut-2-enyl]cyclobutyl]carbamate?

The IUPAC name of tert-butyl N-[1-[(E)-4-[[(2R)-1-[[(2R)-1-(4-hydroxypiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-methylamino]-4-oxobut-2-enyl]cyclobutyl]carbamate (CID 11814540) is tert-butyl N-[1-[(E)-4-[[(2R)-1-[[(2R)-1-(4-hydroxypiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-methylamino]-4-oxobut-2-enyl]cyclobutyl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[(E)-4-[[(2R)-1-[[(2R)-1-(4-hydroxypiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-methylamino]-4-oxobut-2-enyl]cyclobutyl]carbamate?

The canonical SMILES for tert-butyl N-[1-[(E)-4-[[(2R)-1-[[(2R)-1-(4-hydroxypiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-methylamino]-4-oxobut-2-enyl]cyclobutyl]carbamate is CN(C(=O)/C=C/CC1(NC(=O)OC(C)(C)C)CCC1)[C@H](Cc1ccc2ccccc2c1)C(=O)N(C)[C@H](Cc1ccccc1)C(=O)N1CCC(O)CC1.

What is the InChIKey of tert-butyl N-[1-[(E)-4-[[(2R)-1-[[(2R)-1-(4-hydroxypiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-methylamino]-4-oxobut-2-enyl]cyclobutyl]carbamate?

The InChIKey is RFBUYBZHABLWRP-FUNOIOMASA-N. The full InChI is InChI=1S/C42H54N4O6/c1-41(2,3)52-40(51)43-42(23-12-24-42)22-11-17-37(48)44(4)35(29-31-18-19-32-15-9-10-16-33(32)27-31)38(49)45(5)36(28-30-13-7-6-8-14-30)39(50)46-25-20-34(47)21-26-46/h6-11,13-19,27,34-36,47H,12,20-26,28-29H2,1-5H3,(H,43,51)/b17-11+/t35-,36-/m1/s1.

What are the key properties of tert-butyl N-[1-[(E)-4-[[(2R)-1-[[(2R)-1-(4-hydroxypiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-methylamino]-4-oxobut-2-enyl]cyclobutyl]carbamate?

tert-butyl N-[1-[(E)-4-[[(2R)-1-[[(2R)-1-(4-hydroxypiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-methylamino]-4-oxobut-2-enyl]cyclobutyl]carbamate has a molecular weight of 710.92 g/mol, XLogP of 5.66, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[(E)-4-[[(2R)-1-[[(2R)-1-(4-hydroxypiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-methylamino]-4-oxobut-2-enyl]cyclobutyl]carbamate is sourced from PubChem (CID 11814540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).