4-[1-benzothiophen-3-ylmethyl-[(2S)-1,1-diethoxypropan-2-yl]amino]-3-[[2-(ethylcarbamoylamino)oxyacetyl]amino]-4-oxobutanoic acid

C25H36N4O8S — CID 87687294

About 4-[1-benzothiophen-3-ylmethyl-[(2S)-1,1-diethoxypropan-2-yl]amino]-3-[[2-(ethylcarbamoylamino)oxyacetyl]amino]-4-oxobutanoic acid

4-[1-benzothiophen-3-ylmethyl-[(2S)-1,1-diethoxypropan-2-yl]amino]-3-[[2-(ethylcarbamoylamino)oxyacetyl]amino]-4-oxobutanoic acid (PubChem CID 87687294) has the molecular formula C25H36N4O8S and a molecular weight of 552.65 g/mol. Its IUPAC name is 4-[1-benzothiophen-3-ylmethyl-[(2S)-1,1-diethoxypropan-2-yl]amino]-3-[[2-(ethylcarbamoylamino)oxyacetyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[1-benzothiophen-3-ylmethyl-[(2S)-1,1-diethoxypropan-2-yl]amino]-3-[[2-(ethylcarbamoylamino)oxyacetyl]amino]-4-oxobutanoic acid
• PubChem CID: 87687294
• Molecular Formula: C25H36N4O8S
• Molecular Weight: 552.65 g/mol
• Exact Mass: 552.23
• IUPAC Name: 4-[1-benzothiophen-3-ylmethyl-[(2S)-1,1-diethoxypropan-2-yl]amino]-3-[[2-(ethylcarbamoylamino)oxyacetyl]amino]-4-oxobutanoic acid
• SMILES: CCNC(=O)NOCC(=O)NC(CC(=O)O)C(=O)N(Cc1csc2ccccc12)[C@@H](C)C(OCC)OCC
• InChI: InChI=1S/C25H36N4O8S/c1-5-26-25(34)28-37-14-21(30)27-19(12-22(31)32)23(33)29(16(4)24(35-6-2)36-7-3)13-17-15-38-20-11-9-8-10-18(17)20/h8-11,15-16,19,24H,5-7,12-14H2,1-4H3,(H,27,30)(H,31,32)(H2,26,28,34)/t16-,19?/m0/s1
• InChIKey: BJSBOGJVIMJZML-UCFFOFKASA-N
• XLogP: 2.23
• TPSA: 155.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.65
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[1-benzothiophen-3-ylmethyl-[(2S)-1,1-diethoxypropan-2-yl]amino]-3-[[2-(ethylcarbamoylamino)oxyacetyl]amino]-4-oxobutanoic acid?

The IUPAC name of 4-[1-benzothiophen-3-ylmethyl-[(2S)-1,1-diethoxypropan-2-yl]amino]-3-[[2-(ethylcarbamoylamino)oxyacetyl]amino]-4-oxobutanoic acid (CID 87687294) is 4-[1-benzothiophen-3-ylmethyl-[(2S)-1,1-diethoxypropan-2-yl]amino]-3-[[2-(ethylcarbamoylamino)oxyacetyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 4-[1-benzothiophen-3-ylmethyl-[(2S)-1,1-diethoxypropan-2-yl]amino]-3-[[2-(ethylcarbamoylamino)oxyacetyl]amino]-4-oxobutanoic acid?

The canonical SMILES for 4-[1-benzothiophen-3-ylmethyl-[(2S)-1,1-diethoxypropan-2-yl]amino]-3-[[2-(ethylcarbamoylamino)oxyacetyl]amino]-4-oxobutanoic acid is CCNC(=O)NOCC(=O)NC(CC(=O)O)C(=O)N(Cc1csc2ccccc12)[C@@H](C)C(OCC)OCC.

What is the InChIKey of 4-[1-benzothiophen-3-ylmethyl-[(2S)-1,1-diethoxypropan-2-yl]amino]-3-[[2-(ethylcarbamoylamino)oxyacetyl]amino]-4-oxobutanoic acid?

The InChIKey is BJSBOGJVIMJZML-UCFFOFKASA-N. The full InChI is InChI=1S/C25H36N4O8S/c1-5-26-25(34)28-37-14-21(30)27-19(12-22(31)32)23(33)29(16(4)24(35-6-2)36-7-3)13-17-15-38-20-11-9-8-10-18(17)20/h8-11,15-16,19,24H,5-7,12-14H2,1-4H3,(H,27,30)(H,31,32)(H2,26,28,34)/t16-,19?/m0/s1.

What are the key properties of 4-[1-benzothiophen-3-ylmethyl-[(2S)-1,1-diethoxypropan-2-yl]amino]-3-[[2-(ethylcarbamoylamino)oxyacetyl]amino]-4-oxobutanoic acid?

4-[1-benzothiophen-3-ylmethyl-[(2S)-1,1-diethoxypropan-2-yl]amino]-3-[[2-(ethylcarbamoylamino)oxyacetyl]amino]-4-oxobutanoic acid has a molecular weight of 552.65 g/mol, XLogP of 2.23, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-benzothiophen-3-ylmethyl-[(2S)-1,1-diethoxypropan-2-yl]amino]-3-[[2-(ethylcarbamoylamino)oxyacetyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 87687294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).