tert-butyl N-methyl-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

C34H45N3O4S — CID 20677501

About tert-butyl N-methyl-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-methyl-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 20677501) has the molecular formula C34H45N3O4S and a molecular weight of 591.82 g/mol. Its IUPAC name is tert-butyl N-methyl-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-methyl-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: 20677501
• Molecular Formula: C34H45N3O4S
• Molecular Weight: 591.82 g/mol
• Exact Mass: 591.31
• IUPAC Name: tert-butyl N-methyl-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)N(C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C34H45N3O4S/c1-33(2,3)41-32(40)37(8)34(4,5)20-11-16-30(38)36(7)29(31(39)35(6)21-19-28-15-12-22-42-28)24-25-17-18-26-13-9-10-14-27(26)23-25/h9-18,22-23,29H,19-21,24H2,1-8H3/b16-11+
• InChIKey: URLJARPNICDPGN-LFIBNONCSA-N
• XLogP: 6.56
• TPSA: 70.16 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.82
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	0
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-methyl-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-methyl-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 20677501) is tert-butyl N-methyl-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-methyl-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-methyl-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)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-thiophen-2-ylethyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-6-oxohex-4-en-2-yl]carbamate?

The InChIKey is URLJARPNICDPGN-LFIBNONCSA-N. The full InChI is InChI=1S/C34H45N3O4S/c1-33(2,3)41-32(40)37(8)34(4,5)20-11-16-30(38)36(7)29(31(39)35(6)21-19-28-15-12-22-42-28)24-25-17-18-26-13-9-10-14-27(26)23-25/h9-18,22-23,29H,19-21,24H2,1-8H3/b16-11+.

What are the key properties of tert-butyl N-methyl-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-methyl-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 591.82 g/mol, XLogP of 6.56, 11 rotatable bonds, 0 hydrogen bond donors, and 5 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-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 20677501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).