[6-[[(2R)-3-(1-benzothiophen-3-yl)-1-[methyl-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-methylamino]-2-methyl-6-oxohex-4-en-2-yl]carbamic acid

C31H38N4O5S — CID 70008424

About [6-[[(2R)-3-(1-benzothiophen-3-yl)-1-[methyl-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-methylamino]-2-methyl-6-oxohex-4-en-2-yl]carbamic acid

[6-[[(2R)-3-(1-benzothiophen-3-yl)-1-[methyl-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-methylamino]-2-methyl-6-oxohex-4-en-2-yl]carbamic acid (PubChem CID 70008424) has the molecular formula C31H38N4O5S and a molecular weight of 578.74 g/mol. Its IUPAC name is [6-[[(2R)-3-(1-benzothiophen-3-yl)-1-[methyl-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-methylamino]-2-methyl-6-oxohex-4-en-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [6-[[(2R)-3-(1-benzothiophen-3-yl)-1-[methyl-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-methylamino]-2-methyl-6-oxohex-4-en-2-yl]carbamic acid
• PubChem CID: 70008424
• Molecular Formula: C31H38N4O5S
• Molecular Weight: 578.74 g/mol
• Exact Mass: 578.26
• IUPAC Name: [6-[[(2R)-3-(1-benzothiophen-3-yl)-1-[methyl-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-methylamino]-2-methyl-6-oxohex-4-en-2-yl]carbamic acid
• SMILES: CNC(=O)C(Cc1ccccc1)N(C)C(=O)[C@@H](Cc1csc2ccccc12)N(C)C(=O)C=CCC(C)(C)NC(=O)O
• InChI: InChI=1S/C31H38N4O5S/c1-31(2,33-30(39)40)17-11-16-27(36)34(4)25(19-22-20-41-26-15-10-9-14-23(22)26)29(38)35(5)24(28(37)32-3)18-21-12-7-6-8-13-21/h6-16,20,24-25,33H,17-19H2,1-5H3,(H,32,37)(H,39,40)/t24?,25-/m1/s1
• InChIKey: DFJUUCNEYFJAKY-WUBHUQEYSA-N
• XLogP: 4.08
• TPSA: 119.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.74
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	3
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 [6-[[(2R)-3-(1-benzothiophen-3-yl)-1-[methyl-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-methylamino]-2-methyl-6-oxohex-4-en-2-yl]carbamic acid?

The IUPAC name of [6-[[(2R)-3-(1-benzothiophen-3-yl)-1-[methyl-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-methylamino]-2-methyl-6-oxohex-4-en-2-yl]carbamic acid (CID 70008424) is [6-[[(2R)-3-(1-benzothiophen-3-yl)-1-[methyl-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-methylamino]-2-methyl-6-oxohex-4-en-2-yl]carbamic acid.

What is the SMILES notation for [6-[[(2R)-3-(1-benzothiophen-3-yl)-1-[methyl-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-methylamino]-2-methyl-6-oxohex-4-en-2-yl]carbamic acid?

The canonical SMILES for [6-[[(2R)-3-(1-benzothiophen-3-yl)-1-[methyl-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-methylamino]-2-methyl-6-oxohex-4-en-2-yl]carbamic acid is CNC(=O)C(Cc1ccccc1)N(C)C(=O)[C@@H](Cc1csc2ccccc12)N(C)C(=O)C=CCC(C)(C)NC(=O)O.

What is the InChIKey of [6-[[(2R)-3-(1-benzothiophen-3-yl)-1-[methyl-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-methylamino]-2-methyl-6-oxohex-4-en-2-yl]carbamic acid?

The InChIKey is DFJUUCNEYFJAKY-WUBHUQEYSA-N. The full InChI is InChI=1S/C31H38N4O5S/c1-31(2,33-30(39)40)17-11-16-27(36)34(4)25(19-22-20-41-26-15-10-9-14-23(22)26)29(38)35(5)24(28(37)32-3)18-21-12-7-6-8-13-21/h6-16,20,24-25,33H,17-19H2,1-5H3,(H,32,37)(H,39,40)/t24?,25-/m1/s1.

What are the key properties of [6-[[(2R)-3-(1-benzothiophen-3-yl)-1-[methyl-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-methylamino]-2-methyl-6-oxohex-4-en-2-yl]carbamic acid?

[6-[[(2R)-3-(1-benzothiophen-3-yl)-1-[methyl-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-methylamino]-2-methyl-6-oxohex-4-en-2-yl]carbamic acid has a molecular weight of 578.74 g/mol, XLogP of 4.08, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[[(2R)-3-(1-benzothiophen-3-yl)-1-[methyl-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-methylamino]-2-methyl-6-oxohex-4-en-2-yl]carbamic acid is sourced from PubChem (CID 70008424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).