N-(1-benzothiophen-3-ylmethyl)-N-(1,1-diethoxypropan-2-yl)-2-[[2-(ethylcarbamoylamino)oxyacetyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide

C34H48N4O7S — CID 87259615

About N-(1-benzothiophen-3-ylmethyl)-N-(1,1-diethoxypropan-2-yl)-2-[[2-(ethylcarbamoylamino)oxyacetyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide

N-(1-benzothiophen-3-ylmethyl)-N-(1,1-diethoxypropan-2-yl)-2-[[2-(ethylcarbamoylamino)oxyacetyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide (PubChem CID 87259615) has the molecular formula C34H48N4O7S and a molecular weight of 656.85 g/mol. Its IUPAC name is N-(1-benzothiophen-3-ylmethyl)-N-(1,1-diethoxypropan-2-yl)-2-[[2-(ethylcarbamoylamino)oxyacetyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide.

Molecular Properties

• Compound Name: N-(1-benzothiophen-3-ylmethyl)-N-(1,1-diethoxypropan-2-yl)-2-[[2-(ethylcarbamoylamino)oxyacetyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide
• PubChem CID: 87259615
• Molecular Formula: C34H48N4O7S
• Molecular Weight: 656.85 g/mol
• Exact Mass: 656.32
• IUPAC Name: N-(1-benzothiophen-3-ylmethyl)-N-(1,1-diethoxypropan-2-yl)-2-[[2-(ethylcarbamoylamino)oxyacetyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide
• SMILES: CCNC(=O)NOCC(=O)NC(Cc1ccc(OC(C)(C)C)cc1)C(=O)N(Cc1csc2ccccc12)C(C)C(OCC)OCC
• InChI: InChI=1S/C34H48N4O7S/c1-8-35-33(41)37-44-21-30(39)36-28(19-24-15-17-26(18-16-24)45-34(5,6)7)31(40)38(23(4)32(42-9-2)43-10-3)20-25-22-46-29-14-12-11-13-27(25)29/h11-18,22-23,28,32H,8-10,19-21H2,1-7H3,(H,36,39)(H2,35,37,41)
• InChIKey: DVFWAPJTIOKYPA-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 127.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.85
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	3
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 N-(1-benzothiophen-3-ylmethyl)-N-(1,1-diethoxypropan-2-yl)-2-[[2-(ethylcarbamoylamino)oxyacetyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide?

The IUPAC name of N-(1-benzothiophen-3-ylmethyl)-N-(1,1-diethoxypropan-2-yl)-2-[[2-(ethylcarbamoylamino)oxyacetyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide (CID 87259615) is N-(1-benzothiophen-3-ylmethyl)-N-(1,1-diethoxypropan-2-yl)-2-[[2-(ethylcarbamoylamino)oxyacetyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide.

What is the SMILES notation for N-(1-benzothiophen-3-ylmethyl)-N-(1,1-diethoxypropan-2-yl)-2-[[2-(ethylcarbamoylamino)oxyacetyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide?

The canonical SMILES for N-(1-benzothiophen-3-ylmethyl)-N-(1,1-diethoxypropan-2-yl)-2-[[2-(ethylcarbamoylamino)oxyacetyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide is CCNC(=O)NOCC(=O)NC(Cc1ccc(OC(C)(C)C)cc1)C(=O)N(Cc1csc2ccccc12)C(C)C(OCC)OCC.

What is the InChIKey of N-(1-benzothiophen-3-ylmethyl)-N-(1,1-diethoxypropan-2-yl)-2-[[2-(ethylcarbamoylamino)oxyacetyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide?

The InChIKey is DVFWAPJTIOKYPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H48N4O7S/c1-8-35-33(41)37-44-21-30(39)36-28(19-24-15-17-26(18-16-24)45-34(5,6)7)31(40)38(23(4)32(42-9-2)43-10-3)20-25-22-46-29-14-12-11-13-27(25)29/h11-18,22-23,28,32H,8-10,19-21H2,1-7H3,(H,36,39)(H2,35,37,41).

What are the key properties of N-(1-benzothiophen-3-ylmethyl)-N-(1,1-diethoxypropan-2-yl)-2-[[2-(ethylcarbamoylamino)oxyacetyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide?

N-(1-benzothiophen-3-ylmethyl)-N-(1,1-diethoxypropan-2-yl)-2-[[2-(ethylcarbamoylamino)oxyacetyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide has a molecular weight of 656.85 g/mol, XLogP of 5.17, 17 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-benzothiophen-3-ylmethyl)-N-(1,1-diethoxypropan-2-yl)-2-[[2-(ethylcarbamoylamino)oxyacetyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide is sourced from PubChem (CID 87259615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).