N-[2-methyl-1-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide

C29H36N4O4S — CID 23625321

About N-[2-methyl-1-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide

N-[2-methyl-1-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide (PubChem CID 23625321) has the molecular formula C29H36N4O4S and a molecular weight of 536.70 g/mol. Its IUPAC name is N-[2-methyl-1-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-methyl-1-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide
• PubChem CID: 23625321
• Molecular Formula: C29H36N4O4S
• Molecular Weight: 536.70 g/mol
• Exact Mass: 536.25
• IUPAC Name: N-[2-methyl-1-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide
• SMILES: CC(C)(NC(=O)c1cc2ccccc2s1)C(=O)N[C@H](Cc1ccccc1)C(=O)NCCCN1CCOCC1
• InChI: InChI=1S/C29H36N4O4S/c1-29(2,32-27(35)25-20-22-11-6-7-12-24(22)38-25)28(36)31-23(19-21-9-4-3-5-10-21)26(34)30-13-8-14-33-15-17-37-18-16-33/h3-7,9-12,20,23H,8,13-19H2,1-2H3,(H,30,34)(H,31,36)(H,32,35)/t23-/m1/s1
• InChIKey: SQYYANNTSKMXLF-HSZRJFAPSA-N
• XLogP: 2.98
• TPSA: 99.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.70
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-1-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide?

The IUPAC name of N-[2-methyl-1-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide (CID 23625321) is N-[2-methyl-1-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide.

What is the SMILES notation for N-[2-methyl-1-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide?

The canonical SMILES for N-[2-methyl-1-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide is CC(C)(NC(=O)c1cc2ccccc2s1)C(=O)N[C@H](Cc1ccccc1)C(=O)NCCCN1CCOCC1.

What is the InChIKey of N-[2-methyl-1-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide?

The InChIKey is SQYYANNTSKMXLF-HSZRJFAPSA-N. The full InChI is InChI=1S/C29H36N4O4S/c1-29(2,32-27(35)25-20-22-11-6-7-12-24(22)38-25)28(36)31-23(19-21-9-4-3-5-10-21)26(34)30-13-8-14-33-15-17-37-18-16-33/h3-7,9-12,20,23H,8,13-19H2,1-2H3,(H,30,34)(H,31,36)(H,32,35)/t23-/m1/s1.

What are the key properties of N-[2-methyl-1-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide?

N-[2-methyl-1-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide has a molecular weight of 536.70 g/mol, XLogP of 2.98, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-methyl-1-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 23625321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).