tert-butyl N-[6-[[1-[(1-amino-2-methyl-1-oxo-3-phenylpropan-2-yl)-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-methylamino]-2,4-dimethyl-6-oxohex-4-en-2-yl]carbamate

C38H50N4O5 — CID 91186380

About tert-butyl N-[6-[[1-[(1-amino-2-methyl-1-oxo-3-phenylpropan-2-yl)-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-methylamino]-2,4-dimethyl-6-oxohex-4-en-2-yl]carbamate

tert-butyl N-[6-[[1-[(1-amino-2-methyl-1-oxo-3-phenylpropan-2-yl)-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-methylamino]-2,4-dimethyl-6-oxohex-4-en-2-yl]carbamate (PubChem CID 91186380) has the molecular formula C38H50N4O5 and a molecular weight of 642.84 g/mol. Its IUPAC name is tert-butyl N-[6-[[1-[(1-amino-2-methyl-1-oxo-3-phenylpropan-2-yl)-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-methylamino]-2,4-dimethyl-6-oxohex-4-en-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[6-[[1-[(1-amino-2-methyl-1-oxo-3-phenylpropan-2-yl)-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-methylamino]-2,4-dimethyl-6-oxohex-4-en-2-yl]carbamate
• PubChem CID: 91186380
• Molecular Formula: C38H50N4O5
• Molecular Weight: 642.84 g/mol
• Exact Mass: 642.38
• IUPAC Name: tert-butyl N-[6-[[1-[(1-amino-2-methyl-1-oxo-3-phenylpropan-2-yl)-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-methylamino]-2,4-dimethyl-6-oxohex-4-en-2-yl]carbamate
• SMILES: CC(=CC(=O)N(C)C(Cc1ccc2ccccc2c1)C(=O)N(C)C(C)(Cc1ccccc1)C(N)=O)CC(C)(C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C38H50N4O5/c1-26(24-37(5,6)40-35(46)47-36(2,3)4)21-32(43)41(8)31(23-28-19-20-29-17-13-14-18-30(29)22-28)33(44)42(9)38(7,34(39)45)25-27-15-11-10-12-16-27/h10-22,31H,23-25H2,1-9H3,(H2,39,45)(H,40,46)
• InChIKey: WWPLFCRBWXBLCF-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 122.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.84
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-[6-[[1-[(1-amino-2-methyl-1-oxo-3-phenylpropan-2-yl)-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-methylamino]-2,4-dimethyl-6-oxohex-4-en-2-yl]carbamate?

The IUPAC name of tert-butyl N-[6-[[1-[(1-amino-2-methyl-1-oxo-3-phenylpropan-2-yl)-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-methylamino]-2,4-dimethyl-6-oxohex-4-en-2-yl]carbamate (CID 91186380) is tert-butyl N-[6-[[1-[(1-amino-2-methyl-1-oxo-3-phenylpropan-2-yl)-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-methylamino]-2,4-dimethyl-6-oxohex-4-en-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[6-[[1-[(1-amino-2-methyl-1-oxo-3-phenylpropan-2-yl)-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-methylamino]-2,4-dimethyl-6-oxohex-4-en-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[6-[[1-[(1-amino-2-methyl-1-oxo-3-phenylpropan-2-yl)-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-methylamino]-2,4-dimethyl-6-oxohex-4-en-2-yl]carbamate is CC(=CC(=O)N(C)C(Cc1ccc2ccccc2c1)C(=O)N(C)C(C)(Cc1ccccc1)C(N)=O)CC(C)(C)NC(=O)OC(C)(C)C.

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

The InChIKey is WWPLFCRBWXBLCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H50N4O5/c1-26(24-37(5,6)40-35(46)47-36(2,3)4)21-32(43)41(8)31(23-28-19-20-29-17-13-14-18-30(29)22-28)33(44)42(9)38(7,34(39)45)25-27-15-11-10-12-16-27/h10-22,31H,23-25H2,1-9H3,(H2,39,45)(H,40,46).

What are the key properties of tert-butyl N-[6-[[1-[(1-amino-2-methyl-1-oxo-3-phenylpropan-2-yl)-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-methylamino]-2,4-dimethyl-6-oxohex-4-en-2-yl]carbamate?

tert-butyl N-[6-[[1-[(1-amino-2-methyl-1-oxo-3-phenylpropan-2-yl)-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-methylamino]-2,4-dimethyl-6-oxohex-4-en-2-yl]carbamate has a molecular weight of 642.84 g/mol, XLogP of 5.79, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[6-[[1-[(1-amino-2-methyl-1-oxo-3-phenylpropan-2-yl)-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-methylamino]-2,4-dimethyl-6-oxohex-4-en-2-yl]carbamate is sourced from PubChem (CID 91186380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).