(2S)-2-[[(2S)-2-[methyl(propan-2-yl)amino]propanoyl]amino]-3-naphthalen-1-yl-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)propanamide

C28H33N5O2 — CID 52931860

About (2S)-2-[[(2S)-2-[methyl(propan-2-yl)amino]propanoyl]amino]-3-naphthalen-1-yl-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)propanamide

(2S)-2-[[(2S)-2-[methyl(propan-2-yl)amino]propanoyl]amino]-3-naphthalen-1-yl-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)propanamide (PubChem CID 52931860) has the molecular formula C28H33N5O2 and a molecular weight of 471.61 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[methyl(propan-2-yl)amino]propanoyl]amino]-3-naphthalen-1-yl-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)propanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[methyl(propan-2-yl)amino]propanoyl]amino]-3-naphthalen-1-yl-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)propanamide
• PubChem CID: 52931860
• Molecular Formula: C28H33N5O2
• Molecular Weight: 471.61 g/mol
• Exact Mass: 471.26
• IUPAC Name: (2S)-2-[[(2S)-2-[methyl(propan-2-yl)amino]propanoyl]amino]-3-naphthalen-1-yl-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)propanamide
• SMILES: CC(C)N(C)[C@@H](C)C(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)NCc1cnc2[nH]ccc2c1
• InChI: InChI=1S/C28H33N5O2/c1-18(2)33(4)19(3)27(34)32-25(15-22-10-7-9-21-8-5-6-11-24(21)22)28(35)31-17-20-14-23-12-13-29-26(23)30-16-20/h5-14,16,18-19,25H,15,17H2,1-4H3,(H,29,30)(H,31,35)(H,32,34)/t19-,25-/m0/s1
• InChIKey: HHGKTCUMQSZDCL-DFBJGRDBSA-N
• XLogP: 3.79
• TPSA: 90.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.61
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[methyl(propan-2-yl)amino]propanoyl]amino]-3-naphthalen-1-yl-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)propanamide?

The IUPAC name of (2S)-2-[[(2S)-2-[methyl(propan-2-yl)amino]propanoyl]amino]-3-naphthalen-1-yl-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)propanamide (CID 52931860) is (2S)-2-[[(2S)-2-[methyl(propan-2-yl)amino]propanoyl]amino]-3-naphthalen-1-yl-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)propanamide.

What is the SMILES notation for (2S)-2-[[(2S)-2-[methyl(propan-2-yl)amino]propanoyl]amino]-3-naphthalen-1-yl-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)propanamide?

The canonical SMILES for (2S)-2-[[(2S)-2-[methyl(propan-2-yl)amino]propanoyl]amino]-3-naphthalen-1-yl-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)propanamide is CC(C)N(C)[C@@H](C)C(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)NCc1cnc2[nH]ccc2c1.

What is the InChIKey of (2S)-2-[[(2S)-2-[methyl(propan-2-yl)amino]propanoyl]amino]-3-naphthalen-1-yl-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)propanamide?

The InChIKey is HHGKTCUMQSZDCL-DFBJGRDBSA-N. The full InChI is InChI=1S/C28H33N5O2/c1-18(2)33(4)19(3)27(34)32-25(15-22-10-7-9-21-8-5-6-11-24(21)22)28(35)31-17-20-14-23-12-13-29-26(23)30-16-20/h5-14,16,18-19,25H,15,17H2,1-4H3,(H,29,30)(H,31,35)(H,32,34)/t19-,25-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[methyl(propan-2-yl)amino]propanoyl]amino]-3-naphthalen-1-yl-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)propanamide?

(2S)-2-[[(2S)-2-[methyl(propan-2-yl)amino]propanoyl]amino]-3-naphthalen-1-yl-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)propanamide has a molecular weight of 471.61 g/mol, XLogP of 3.79, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[methyl(propan-2-yl)amino]propanoyl]amino]-3-naphthalen-1-yl-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)propanamide is sourced from PubChem (CID 52931860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).