N-(1-benzothiophen-3-ylmethyl)-N-(1,1-diethoxypropan-2-yl)-2-[[2-[methyl-(naphthalen-1-ylmethylcarbamoylamino)amino]acetyl]amino]propanamide

C34H43N5O5S — CID 67088465

About N-(1-benzothiophen-3-ylmethyl)-N-(1,1-diethoxypropan-2-yl)-2-[[2-[methyl-(naphthalen-1-ylmethylcarbamoylamino)amino]acetyl]amino]propanamide

N-(1-benzothiophen-3-ylmethyl)-N-(1,1-diethoxypropan-2-yl)-2-[[2-[methyl-(naphthalen-1-ylmethylcarbamoylamino)amino]acetyl]amino]propanamide (PubChem CID 67088465) has the molecular formula C34H43N5O5S and a molecular weight of 633.82 g/mol. Its IUPAC name is N-(1-benzothiophen-3-ylmethyl)-N-(1,1-diethoxypropan-2-yl)-2-[[2-[methyl-(naphthalen-1-ylmethylcarbamoylamino)amino]acetyl]amino]propanamide.

Molecular Properties

• Compound Name: N-(1-benzothiophen-3-ylmethyl)-N-(1,1-diethoxypropan-2-yl)-2-[[2-[methyl-(naphthalen-1-ylmethylcarbamoylamino)amino]acetyl]amino]propanamide
• PubChem CID: 67088465
• Molecular Formula: C34H43N5O5S
• Molecular Weight: 633.82 g/mol
• Exact Mass: 633.30
• IUPAC Name: N-(1-benzothiophen-3-ylmethyl)-N-(1,1-diethoxypropan-2-yl)-2-[[2-[methyl-(naphthalen-1-ylmethylcarbamoylamino)amino]acetyl]amino]propanamide
• SMILES: CCOC(OCC)C(C)N(Cc1csc2ccccc12)C(=O)C(C)NC(=O)CN(C)NC(=O)NCc1cccc2ccccc12
• InChI: InChI=1S/C34H43N5O5S/c1-6-43-33(44-7-2)24(4)39(20-27-22-45-30-18-11-10-17-29(27)30)32(41)23(3)36-31(40)21-38(5)37-34(42)35-19-26-15-12-14-25-13-8-9-16-28(25)26/h8-18,22-24,33H,6-7,19-21H2,1-5H3,(H,36,40)(H2,35,37,42)
• InChIKey: AZCRAMCPUQJNNV-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 112.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.82
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-[methyl-(naphthalen-1-ylmethylcarbamoylamino)amino]acetyl]amino]propanamide?

The IUPAC name of N-(1-benzothiophen-3-ylmethyl)-N-(1,1-diethoxypropan-2-yl)-2-[[2-[methyl-(naphthalen-1-ylmethylcarbamoylamino)amino]acetyl]amino]propanamide (CID 67088465) is N-(1-benzothiophen-3-ylmethyl)-N-(1,1-diethoxypropan-2-yl)-2-[[2-[methyl-(naphthalen-1-ylmethylcarbamoylamino)amino]acetyl]amino]propanamide.

What is the SMILES notation for N-(1-benzothiophen-3-ylmethyl)-N-(1,1-diethoxypropan-2-yl)-2-[[2-[methyl-(naphthalen-1-ylmethylcarbamoylamino)amino]acetyl]amino]propanamide?

The canonical SMILES for N-(1-benzothiophen-3-ylmethyl)-N-(1,1-diethoxypropan-2-yl)-2-[[2-[methyl-(naphthalen-1-ylmethylcarbamoylamino)amino]acetyl]amino]propanamide is CCOC(OCC)C(C)N(Cc1csc2ccccc12)C(=O)C(C)NC(=O)CN(C)NC(=O)NCc1cccc2ccccc12.

What is the InChIKey of N-(1-benzothiophen-3-ylmethyl)-N-(1,1-diethoxypropan-2-yl)-2-[[2-[methyl-(naphthalen-1-ylmethylcarbamoylamino)amino]acetyl]amino]propanamide?

The InChIKey is AZCRAMCPUQJNNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43N5O5S/c1-6-43-33(44-7-2)24(4)39(20-27-22-45-30-18-11-10-17-29(27)30)32(41)23(3)36-31(40)21-38(5)37-34(42)35-19-26-15-12-14-25-13-8-9-16-28(25)26/h8-18,22-24,33H,6-7,19-21H2,1-5H3,(H,36,40)(H2,35,37,42).

What are the key properties of N-(1-benzothiophen-3-ylmethyl)-N-(1,1-diethoxypropan-2-yl)-2-[[2-[methyl-(naphthalen-1-ylmethylcarbamoylamino)amino]acetyl]amino]propanamide?

N-(1-benzothiophen-3-ylmethyl)-N-(1,1-diethoxypropan-2-yl)-2-[[2-[methyl-(naphthalen-1-ylmethylcarbamoylamino)amino]acetyl]amino]propanamide has a molecular weight of 633.82 g/mol, XLogP of 5.02, 15 rotatable bonds, 3 hydrogen bond donors, and 7 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-[methyl-(naphthalen-1-ylmethylcarbamoylamino)amino]acetyl]amino]propanamide is sourced from PubChem (CID 67088465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).