3-(1-aminoethyl)-N-[(2R)-3-(1-benzothiophen-3-yl)-1-[methyl-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-N-methylbenzamide

C32H36N4O3S — CID 54445860

About 3-(1-aminoethyl)-N-[(2R)-3-(1-benzothiophen-3-yl)-1-[methyl-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-N-methylbenzamide

3-(1-aminoethyl)-N-[(2R)-3-(1-benzothiophen-3-yl)-1-[methyl-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-N-methylbenzamide (PubChem CID 54445860) has the molecular formula C32H36N4O3S and a molecular weight of 556.73 g/mol. Its IUPAC name is 3-(1-aminoethyl)-N-[(2R)-3-(1-benzothiophen-3-yl)-1-[methyl-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-N-methylbenzamide.

Molecular Properties

• Compound Name: 3-(1-aminoethyl)-N-[(2R)-3-(1-benzothiophen-3-yl)-1-[methyl-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-N-methylbenzamide
• PubChem CID: 54445860
• Molecular Formula: C32H36N4O3S
• Molecular Weight: 556.73 g/mol
• Exact Mass: 556.25
• IUPAC Name: 3-(1-aminoethyl)-N-[(2R)-3-(1-benzothiophen-3-yl)-1-[methyl-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-N-methylbenzamide
• SMILES: CNC(=O)[C@@H](Cc1ccccc1)N(C)C(=O)[C@@H](Cc1csc2ccccc12)N(C)C(=O)c1cccc(C(C)N)c1
• InChI: InChI=1S/C32H36N4O3S/c1-21(33)23-13-10-14-24(18-23)31(38)36(4)28(19-25-20-40-29-16-9-8-15-26(25)29)32(39)35(3)27(30(37)34-2)17-22-11-6-5-7-12-22/h5-16,18,20-21,27-28H,17,19,33H2,1-4H3,(H,34,37)/t21?,27-,28-/m1/s1
• InChIKey: WRLNJDQDGUQFPJ-PQUUEDNTSA-N
• XLogP: 4.42
• TPSA: 95.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.73
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-(1-aminoethyl)-N-[(2R)-3-(1-benzothiophen-3-yl)-1-[methyl-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-N-methylbenzamide?

The IUPAC name of 3-(1-aminoethyl)-N-[(2R)-3-(1-benzothiophen-3-yl)-1-[methyl-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-N-methylbenzamide (CID 54445860) is 3-(1-aminoethyl)-N-[(2R)-3-(1-benzothiophen-3-yl)-1-[methyl-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-N-methylbenzamide.

What is the SMILES notation for 3-(1-aminoethyl)-N-[(2R)-3-(1-benzothiophen-3-yl)-1-[methyl-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-N-methylbenzamide?

The canonical SMILES for 3-(1-aminoethyl)-N-[(2R)-3-(1-benzothiophen-3-yl)-1-[methyl-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-N-methylbenzamide is CNC(=O)[C@@H](Cc1ccccc1)N(C)C(=O)[C@@H](Cc1csc2ccccc12)N(C)C(=O)c1cccc(C(C)N)c1.

What is the InChIKey of 3-(1-aminoethyl)-N-[(2R)-3-(1-benzothiophen-3-yl)-1-[methyl-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-N-methylbenzamide?

The InChIKey is WRLNJDQDGUQFPJ-PQUUEDNTSA-N. The full InChI is InChI=1S/C32H36N4O3S/c1-21(33)23-13-10-14-24(18-23)31(38)36(4)28(19-25-20-40-29-16-9-8-15-26(25)29)32(39)35(3)27(30(37)34-2)17-22-11-6-5-7-12-22/h5-16,18,20-21,27-28H,17,19,33H2,1-4H3,(H,34,37)/t21?,27-,28-/m1/s1.

What are the key properties of 3-(1-aminoethyl)-N-[(2R)-3-(1-benzothiophen-3-yl)-1-[methyl-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-N-methylbenzamide?

3-(1-aminoethyl)-N-[(2R)-3-(1-benzothiophen-3-yl)-1-[methyl-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-N-methylbenzamide has a molecular weight of 556.73 g/mol, XLogP of 4.42, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1-aminoethyl)-N-[(2R)-3-(1-benzothiophen-3-yl)-1-[methyl-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-N-methylbenzamide is sourced from PubChem (CID 54445860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).