tert-butyl N-[2-methyl-6-[methyl-[(2R)-1-[methyl-[(2R)-1-(methylamino)-1-oxo-3-thiophen-2-ylpropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-6-oxohex-4-en-2-yl]carbamate

C35H46N4O5S — CID 54160195

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

tert-butyl N-[2-methyl-6-[methyl-[(2R)-1-[methyl-[(2R)-1-(methylamino)-1-oxo-3-thiophen-2-ylpropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-6-oxohex-4-en-2-yl]carbamate (PubChem CID 54160195) has the molecular formula C35H46N4O5S and a molecular weight of 634.84 g/mol. Its IUPAC name is tert-butyl N-[2-methyl-6-[methyl-[(2R)-1-[methyl-[(2R)-1-(methylamino)-1-oxo-3-thiophen-2-ylpropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-6-oxohex-4-en-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-methyl-6-[methyl-[(2R)-1-[methyl-[(2R)-1-(methylamino)-1-oxo-3-thiophen-2-ylpropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-6-oxohex-4-en-2-yl]carbamate
• PubChem CID: 54160195
• Molecular Formula: C35H46N4O5S
• Molecular Weight: 634.84 g/mol
• Exact Mass: 634.32
• IUPAC Name: tert-butyl N-[2-methyl-6-[methyl-[(2R)-1-[methyl-[(2R)-1-(methylamino)-1-oxo-3-thiophen-2-ylpropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-6-oxohex-4-en-2-yl]carbamate
• SMILES: CNC(=O)[C@@H](Cc1cccs1)N(C)C(=O)[C@@H](Cc1ccc2ccccc2c1)N(C)C(=O)C=CCC(C)(C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C35H46N4O5S/c1-34(2,3)44-33(43)37-35(4,5)19-11-16-30(40)38(7)29(22-24-17-18-25-13-9-10-14-26(25)21-24)32(42)39(8)28(31(41)36-6)23-27-15-12-20-45-27/h9-18,20-21,28-29H,19,22-23H2,1-8H3,(H,36,41)(H,37,43)/t28-,29-/m1/s1
• InChIKey: ONWGUACWDJCEFD-FQLXRVMXSA-N
• XLogP: 5.34
• TPSA: 108.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.84
LogP ≤ 5	5.34
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-[2-methyl-6-[methyl-[(2R)-1-[methyl-[(2R)-1-(methylamino)-1-oxo-3-thiophen-2-ylpropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-6-oxohex-4-en-2-yl]carbamate?

The IUPAC name of tert-butyl N-[2-methyl-6-[methyl-[(2R)-1-[methyl-[(2R)-1-(methylamino)-1-oxo-3-thiophen-2-ylpropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-6-oxohex-4-en-2-yl]carbamate (CID 54160195) is tert-butyl N-[2-methyl-6-[methyl-[(2R)-1-[methyl-[(2R)-1-(methylamino)-1-oxo-3-thiophen-2-ylpropan-2-yl]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-[2-methyl-6-[methyl-[(2R)-1-[methyl-[(2R)-1-(methylamino)-1-oxo-3-thiophen-2-ylpropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-6-oxohex-4-en-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[2-methyl-6-[methyl-[(2R)-1-[methyl-[(2R)-1-(methylamino)-1-oxo-3-thiophen-2-ylpropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-6-oxohex-4-en-2-yl]carbamate is CNC(=O)[C@@H](Cc1cccs1)N(C)C(=O)[C@@H](Cc1ccc2ccccc2c1)N(C)C(=O)C=CCC(C)(C)NC(=O)OC(C)(C)C.

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

The InChIKey is ONWGUACWDJCEFD-FQLXRVMXSA-N. The full InChI is InChI=1S/C35H46N4O5S/c1-34(2,3)44-33(43)37-35(4,5)19-11-16-30(40)38(7)29(22-24-17-18-25-13-9-10-14-26(25)21-24)32(42)39(8)28(31(41)36-6)23-27-15-12-20-45-27/h9-18,20-21,28-29H,19,22-23H2,1-8H3,(H,36,41)(H,37,43)/t28-,29-/m1/s1.

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

tert-butyl N-[2-methyl-6-[methyl-[(2R)-1-[methyl-[(2R)-1-(methylamino)-1-oxo-3-thiophen-2-ylpropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-6-oxohex-4-en-2-yl]carbamate has a molecular weight of 634.84 g/mol, XLogP of 5.34, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-methyl-6-[methyl-[(2R)-1-[methyl-[(2R)-1-(methylamino)-1-oxo-3-thiophen-2-ylpropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-6-oxohex-4-en-2-yl]carbamate is sourced from PubChem (CID 54160195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).