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

C33H43N3O4S — CID 20677500

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

tert-butyl N-[(E)-2-methyl-6-[methyl-[1-[methyl(2-thiophen-2-ylethyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-6-oxohex-4-en-2-yl]carbamate (PubChem CID 20677500) has the molecular formula C33H43N3O4S and a molecular weight of 577.79 g/mol. Its IUPAC name is tert-butyl N-[(E)-2-methyl-6-[methyl-[1-[methyl(2-thiophen-2-ylethyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-6-oxohex-4-en-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(E)-2-methyl-6-[methyl-[1-[methyl(2-thiophen-2-ylethyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-6-oxohex-4-en-2-yl]carbamate
• PubChem CID: 20677500
• Molecular Formula: C33H43N3O4S
• Molecular Weight: 577.79 g/mol
• Exact Mass: 577.30
• IUPAC Name: tert-butyl N-[(E)-2-methyl-6-[methyl-[1-[methyl(2-thiophen-2-ylethyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-6-oxohex-4-en-2-yl]carbamate
• SMILES: CN(CCc1cccs1)C(=O)C(Cc1ccc2ccccc2c1)N(C)C(=O)/C=C/CC(C)(C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C33H43N3O4S/c1-32(2,3)40-31(39)34-33(4,5)19-10-15-29(37)36(7)28(30(38)35(6)20-18-27-14-11-21-41-27)23-24-16-17-25-12-8-9-13-26(25)22-24/h8-17,21-22,28H,18-20,23H2,1-7H3,(H,34,39)/b15-10+
• InChIKey: ADPJKBGCYWFJBM-XNTDXEJSSA-N
• XLogP: 6.22
• TPSA: 78.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.79
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	1
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-[(E)-2-methyl-6-[methyl-[1-[methyl(2-thiophen-2-ylethyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-6-oxohex-4-en-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(E)-2-methyl-6-[methyl-[1-[methyl(2-thiophen-2-ylethyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-6-oxohex-4-en-2-yl]carbamate (CID 20677500) is tert-butyl N-[(E)-2-methyl-6-[methyl-[1-[methyl(2-thiophen-2-ylethyl)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-[(E)-2-methyl-6-[methyl-[1-[methyl(2-thiophen-2-ylethyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-6-oxohex-4-en-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(E)-2-methyl-6-[methyl-[1-[methyl(2-thiophen-2-ylethyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-6-oxohex-4-en-2-yl]carbamate is CN(CCc1cccs1)C(=O)C(Cc1ccc2ccccc2c1)N(C)C(=O)/C=C/CC(C)(C)NC(=O)OC(C)(C)C.

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

The InChIKey is ADPJKBGCYWFJBM-XNTDXEJSSA-N. The full InChI is InChI=1S/C33H43N3O4S/c1-32(2,3)40-31(39)34-33(4,5)19-10-15-29(37)36(7)28(30(38)35(6)20-18-27-14-11-21-41-27)23-24-16-17-25-12-8-9-13-26(25)22-24/h8-17,21-22,28H,18-20,23H2,1-7H3,(H,34,39)/b15-10+.

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

tert-butyl N-[(E)-2-methyl-6-[methyl-[1-[methyl(2-thiophen-2-ylethyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-6-oxohex-4-en-2-yl]carbamate has a molecular weight of 577.79 g/mol, XLogP of 6.22, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(E)-2-methyl-6-[methyl-[1-[methyl(2-thiophen-2-ylethyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-6-oxohex-4-en-2-yl]carbamate is sourced from PubChem (CID 20677500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).