(2R)-2-[[(2R)-3-(1-benzothiophen-3-yl)-2-[methyl-[2-(pyrrolidin-2-ylmethoxy)acetyl]amino]propanoyl]-methylamino]-N-methyl-3-phenylpropanamide

C30H38N4O4S — CID 54244155

About (2R)-2-[[(2R)-3-(1-benzothiophen-3-yl)-2-[methyl-[2-(pyrrolidin-2-ylmethoxy)acetyl]amino]propanoyl]-methylamino]-N-methyl-3-phenylpropanamide

(2R)-2-[[(2R)-3-(1-benzothiophen-3-yl)-2-[methyl-[2-(pyrrolidin-2-ylmethoxy)acetyl]amino]propanoyl]-methylamino]-N-methyl-3-phenylpropanamide (PubChem CID 54244155) has the molecular formula C30H38N4O4S and a molecular weight of 550.73 g/mol. Its IUPAC name is (2R)-2-[[(2R)-3-(1-benzothiophen-3-yl)-2-[methyl-[2-(pyrrolidin-2-ylmethoxy)acetyl]amino]propanoyl]-methylamino]-N-methyl-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2R)-2-[[(2R)-3-(1-benzothiophen-3-yl)-2-[methyl-[2-(pyrrolidin-2-ylmethoxy)acetyl]amino]propanoyl]-methylamino]-N-methyl-3-phenylpropanamide
• PubChem CID: 54244155
• Molecular Formula: C30H38N4O4S
• Molecular Weight: 550.73 g/mol
• Exact Mass: 550.26
• IUPAC Name: (2R)-2-[[(2R)-3-(1-benzothiophen-3-yl)-2-[methyl-[2-(pyrrolidin-2-ylmethoxy)acetyl]amino]propanoyl]-methylamino]-N-methyl-3-phenylpropanamide
• SMILES: CNC(=O)[C@@H](Cc1ccccc1)N(C)C(=O)[C@@H](Cc1csc2ccccc12)N(C)C(=O)COCC1CCCN1
• InChI: InChI=1S/C30H38N4O4S/c1-31-29(36)25(16-21-10-5-4-6-11-21)34(3)30(37)26(17-22-20-39-27-14-8-7-13-24(22)27)33(2)28(35)19-38-18-23-12-9-15-32-23/h4-8,10-11,13-14,20,23,25-26,32H,9,12,15-19H2,1-3H3,(H,31,36)/t23?,25-,26-/m1/s1
• InChIKey: QSBIJGGJIDCUAZ-NYJWAPBASA-N
• XLogP: 2.86
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.73
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2R)-3-(1-benzothiophen-3-yl)-2-[methyl-[2-(pyrrolidin-2-ylmethoxy)acetyl]amino]propanoyl]-methylamino]-N-methyl-3-phenylpropanamide?

The IUPAC name of (2R)-2-[[(2R)-3-(1-benzothiophen-3-yl)-2-[methyl-[2-(pyrrolidin-2-ylmethoxy)acetyl]amino]propanoyl]-methylamino]-N-methyl-3-phenylpropanamide (CID 54244155) is (2R)-2-[[(2R)-3-(1-benzothiophen-3-yl)-2-[methyl-[2-(pyrrolidin-2-ylmethoxy)acetyl]amino]propanoyl]-methylamino]-N-methyl-3-phenylpropanamide.

What is the SMILES notation for (2R)-2-[[(2R)-3-(1-benzothiophen-3-yl)-2-[methyl-[2-(pyrrolidin-2-ylmethoxy)acetyl]amino]propanoyl]-methylamino]-N-methyl-3-phenylpropanamide?

The canonical SMILES for (2R)-2-[[(2R)-3-(1-benzothiophen-3-yl)-2-[methyl-[2-(pyrrolidin-2-ylmethoxy)acetyl]amino]propanoyl]-methylamino]-N-methyl-3-phenylpropanamide is CNC(=O)[C@@H](Cc1ccccc1)N(C)C(=O)[C@@H](Cc1csc2ccccc12)N(C)C(=O)COCC1CCCN1.

What is the InChIKey of (2R)-2-[[(2R)-3-(1-benzothiophen-3-yl)-2-[methyl-[2-(pyrrolidin-2-ylmethoxy)acetyl]amino]propanoyl]-methylamino]-N-methyl-3-phenylpropanamide?

The InChIKey is QSBIJGGJIDCUAZ-NYJWAPBASA-N. The full InChI is InChI=1S/C30H38N4O4S/c1-31-29(36)25(16-21-10-5-4-6-11-21)34(3)30(37)26(17-22-20-39-27-14-8-7-13-24(22)27)33(2)28(35)19-38-18-23-12-9-15-32-23/h4-8,10-11,13-14,20,23,25-26,32H,9,12,15-19H2,1-3H3,(H,31,36)/t23?,25-,26-/m1/s1.

What are the key properties of (2R)-2-[[(2R)-3-(1-benzothiophen-3-yl)-2-[methyl-[2-(pyrrolidin-2-ylmethoxy)acetyl]amino]propanoyl]-methylamino]-N-methyl-3-phenylpropanamide?

(2R)-2-[[(2R)-3-(1-benzothiophen-3-yl)-2-[methyl-[2-(pyrrolidin-2-ylmethoxy)acetyl]amino]propanoyl]-methylamino]-N-methyl-3-phenylpropanamide has a molecular weight of 550.73 g/mol, XLogP of 2.86, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(2R)-3-(1-benzothiophen-3-yl)-2-[methyl-[2-(pyrrolidin-2-ylmethoxy)acetyl]amino]propanoyl]-methylamino]-N-methyl-3-phenylpropanamide is sourced from PubChem (CID 54244155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).