(2S)-2-(dimethylamino)-N-[(2S)-3-naphthalen-1-yl-1-oxo-1-(1H-pyrrolo[2,3-b]pyridin-5-ylmethylamino)propan-2-yl]-3-phenylpropanamide

C32H33N5O2 — CID 52931695

About (2S)-2-(dimethylamino)-N-[(2S)-3-naphthalen-1-yl-1-oxo-1-(1H-pyrrolo[2,3-b]pyridin-5-ylmethylamino)propan-2-yl]-3-phenylpropanamide

(2S)-2-(dimethylamino)-N-[(2S)-3-naphthalen-1-yl-1-oxo-1-(1H-pyrrolo[2,3-b]pyridin-5-ylmethylamino)propan-2-yl]-3-phenylpropanamide (PubChem CID 52931695) has the molecular formula C32H33N5O2 and a molecular weight of 519.65 g/mol. Its IUPAC name is (2S)-2-(dimethylamino)-N-[(2S)-3-naphthalen-1-yl-1-oxo-1-(1H-pyrrolo[2,3-b]pyridin-5-ylmethylamino)propan-2-yl]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-(dimethylamino)-N-[(2S)-3-naphthalen-1-yl-1-oxo-1-(1H-pyrrolo[2,3-b]pyridin-5-ylmethylamino)propan-2-yl]-3-phenylpropanamide
• PubChem CID: 52931695
• Molecular Formula: C32H33N5O2
• Molecular Weight: 519.65 g/mol
• Exact Mass: 519.26
• IUPAC Name: (2S)-2-(dimethylamino)-N-[(2S)-3-naphthalen-1-yl-1-oxo-1-(1H-pyrrolo[2,3-b]pyridin-5-ylmethylamino)propan-2-yl]-3-phenylpropanamide
• SMILES: CN(C)[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)NCc1cnc2[nH]ccc2c1
• InChI: InChI=1S/C32H33N5O2/c1-37(2)29(18-22-9-4-3-5-10-22)32(39)36-28(19-25-13-8-12-24-11-6-7-14-27(24)25)31(38)35-21-23-17-26-15-16-33-30(26)34-20-23/h3-17,20,28-29H,18-19,21H2,1-2H3,(H,33,34)(H,35,38)(H,36,39)/t28-,29-/m0/s1
• InChIKey: BHAPPXAUTPGPJV-VMPREFPWSA-N
• XLogP: 4.23
• TPSA: 90.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.65
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(dimethylamino)-N-[(2S)-3-naphthalen-1-yl-1-oxo-1-(1H-pyrrolo[2,3-b]pyridin-5-ylmethylamino)propan-2-yl]-3-phenylpropanamide?

The IUPAC name of (2S)-2-(dimethylamino)-N-[(2S)-3-naphthalen-1-yl-1-oxo-1-(1H-pyrrolo[2,3-b]pyridin-5-ylmethylamino)propan-2-yl]-3-phenylpropanamide (CID 52931695) is (2S)-2-(dimethylamino)-N-[(2S)-3-naphthalen-1-yl-1-oxo-1-(1H-pyrrolo[2,3-b]pyridin-5-ylmethylamino)propan-2-yl]-3-phenylpropanamide.

What is the SMILES notation for (2S)-2-(dimethylamino)-N-[(2S)-3-naphthalen-1-yl-1-oxo-1-(1H-pyrrolo[2,3-b]pyridin-5-ylmethylamino)propan-2-yl]-3-phenylpropanamide?

The canonical SMILES for (2S)-2-(dimethylamino)-N-[(2S)-3-naphthalen-1-yl-1-oxo-1-(1H-pyrrolo[2,3-b]pyridin-5-ylmethylamino)propan-2-yl]-3-phenylpropanamide is CN(C)[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)NCc1cnc2[nH]ccc2c1.

What is the InChIKey of (2S)-2-(dimethylamino)-N-[(2S)-3-naphthalen-1-yl-1-oxo-1-(1H-pyrrolo[2,3-b]pyridin-5-ylmethylamino)propan-2-yl]-3-phenylpropanamide?

The InChIKey is BHAPPXAUTPGPJV-VMPREFPWSA-N. The full InChI is InChI=1S/C32H33N5O2/c1-37(2)29(18-22-9-4-3-5-10-22)32(39)36-28(19-25-13-8-12-24-11-6-7-14-27(24)25)31(38)35-21-23-17-26-15-16-33-30(26)34-20-23/h3-17,20,28-29H,18-19,21H2,1-2H3,(H,33,34)(H,35,38)(H,36,39)/t28-,29-/m0/s1.

What are the key properties of (2S)-2-(dimethylamino)-N-[(2S)-3-naphthalen-1-yl-1-oxo-1-(1H-pyrrolo[2,3-b]pyridin-5-ylmethylamino)propan-2-yl]-3-phenylpropanamide?

(2S)-2-(dimethylamino)-N-[(2S)-3-naphthalen-1-yl-1-oxo-1-(1H-pyrrolo[2,3-b]pyridin-5-ylmethylamino)propan-2-yl]-3-phenylpropanamide has a molecular weight of 519.65 g/mol, XLogP of 4.23, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(dimethylamino)-N-[(2S)-3-naphthalen-1-yl-1-oxo-1-(1H-pyrrolo[2,3-b]pyridin-5-ylmethylamino)propan-2-yl]-3-phenylpropanamide is sourced from PubChem (CID 52931695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).