tert-butyl N-methyl-N-[(E)-2-methyl-6-[methyl-[1-[methyl(2-phenylethyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-6-oxohex-4-en-2-yl]carbamate

C36H47N3O4 — CID 20677505

About tert-butyl N-methyl-N-[(E)-2-methyl-6-[methyl-[1-[methyl(2-phenylethyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-6-oxohex-4-en-2-yl]carbamate

tert-butyl N-methyl-N-[(E)-2-methyl-6-[methyl-[1-[methyl(2-phenylethyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-6-oxohex-4-en-2-yl]carbamate (PubChem CID 20677505) has the molecular formula C36H47N3O4 and a molecular weight of 585.79 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[(E)-2-methyl-6-[methyl-[1-[methyl(2-phenylethyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-6-oxohex-4-en-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-methyl-N-[(E)-2-methyl-6-[methyl-[1-[methyl(2-phenylethyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-6-oxohex-4-en-2-yl]carbamate
• PubChem CID: 20677505
• Molecular Formula: C36H47N3O4
• Molecular Weight: 585.79 g/mol
• Exact Mass: 585.36
• IUPAC Name: tert-butyl N-methyl-N-[(E)-2-methyl-6-[methyl-[1-[methyl(2-phenylethyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-6-oxohex-4-en-2-yl]carbamate
• SMILES: CN(CCc1ccccc1)C(=O)C(Cc1ccc2ccccc2c1)N(C)C(=O)/C=C/CC(C)(C)N(C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C36H47N3O4/c1-35(2,3)43-34(42)39(8)36(4,5)23-14-19-32(40)38(7)31(26-28-20-21-29-17-12-13-18-30(29)25-28)33(41)37(6)24-22-27-15-10-9-11-16-27/h9-21,25,31H,22-24,26H2,1-8H3/b19-14+
• InChIKey: LDRCSXFMBNAQSL-XMHGGMMESA-N
• XLogP: 6.50
• TPSA: 70.16 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.79
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-methyl-N-[(E)-2-methyl-6-[methyl-[1-[methyl(2-phenylethyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-6-oxohex-4-en-2-yl]carbamate?

The IUPAC name of tert-butyl N-methyl-N-[(E)-2-methyl-6-[methyl-[1-[methyl(2-phenylethyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-6-oxohex-4-en-2-yl]carbamate (CID 20677505) is tert-butyl N-methyl-N-[(E)-2-methyl-6-[methyl-[1-[methyl(2-phenylethyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-6-oxohex-4-en-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-methyl-N-[(E)-2-methyl-6-[methyl-[1-[methyl(2-phenylethyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-6-oxohex-4-en-2-yl]carbamate is CN(CCc1ccccc1)C(=O)C(Cc1ccc2ccccc2c1)N(C)C(=O)/C=C/CC(C)(C)N(C)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-methyl-N-[(E)-2-methyl-6-[methyl-[1-[methyl(2-phenylethyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-6-oxohex-4-en-2-yl]carbamate?

The InChIKey is LDRCSXFMBNAQSL-XMHGGMMESA-N. The full InChI is InChI=1S/C36H47N3O4/c1-35(2,3)43-34(42)39(8)36(4,5)23-14-19-32(40)38(7)31(26-28-20-21-29-17-12-13-18-30(29)25-28)33(41)37(6)24-22-27-15-10-9-11-16-27/h9-21,25,31H,22-24,26H2,1-8H3/b19-14+.

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

tert-butyl N-methyl-N-[(E)-2-methyl-6-[methyl-[1-[methyl(2-phenylethyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-6-oxohex-4-en-2-yl]carbamate has a molecular weight of 585.79 g/mol, XLogP of 6.50, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-methyl-N-[(E)-2-methyl-6-[methyl-[1-[methyl(2-phenylethyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-6-oxohex-4-en-2-yl]carbamate is sourced from PubChem (CID 20677505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).