(2S)-2-[[(2S)-3-(difluoromethoxy)-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]propanoyl]amino]-3-phenylpropanoic acid

C29H36F2N4O7 — CID 118276478

About (2S)-2-[[(2S)-3-(difluoromethoxy)-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]propanoyl]amino]-3-phenylpropanoic acid

(2S)-2-[[(2S)-3-(difluoromethoxy)-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]propanoyl]amino]-3-phenylpropanoic acid (PubChem CID 118276478) has the molecular formula C29H36F2N4O7 and a molecular weight of 590.62 g/mol. Its IUPAC name is (2S)-2-[[(2S)-3-(difluoromethoxy)-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]propanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-3-(difluoromethoxy)-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]propanoyl]amino]-3-phenylpropanoic acid
• PubChem CID: 118276478
• Molecular Formula: C29H36F2N4O7
• Molecular Weight: 590.62 g/mol
• Exact Mass: 590.26
• IUPAC Name: (2S)-2-[[(2S)-3-(difluoromethoxy)-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]propanoyl]amino]-3-phenylpropanoic acid
• SMILES: O=C(CN1CCOCC1)N[C@@H](CCc1ccccc1)C(=O)N[C@@H](COC(F)F)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C29H36F2N4O7/c30-29(31)42-19-24(27(38)33-23(28(39)40)17-21-9-5-2-6-10-21)34-26(37)22(12-11-20-7-3-1-4-8-20)32-25(36)18-35-13-15-41-16-14-35/h1-10,22-24,29H,11-19H2,(H,32,36)(H,33,38)(H,34,37)(H,39,40)/t22-,23-,24-/m0/s1
• InChIKey: ZDNDLJWIBVTAKJ-HJOGWXRNSA-N
• XLogP: 0.97
• TPSA: 146.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.62
LogP ≤ 5	0.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-3-(difluoromethoxy)-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]propanoyl]amino]-3-phenylpropanoic acid?

The IUPAC name of (2S)-2-[[(2S)-3-(difluoromethoxy)-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]propanoyl]amino]-3-phenylpropanoic acid (CID 118276478) is (2S)-2-[[(2S)-3-(difluoromethoxy)-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]propanoyl]amino]-3-phenylpropanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-3-(difluoromethoxy)-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]propanoyl]amino]-3-phenylpropanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-3-(difluoromethoxy)-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]propanoyl]amino]-3-phenylpropanoic acid is O=C(CN1CCOCC1)N[C@@H](CCc1ccccc1)C(=O)N[C@@H](COC(F)F)C(=O)N[C@@H](Cc1ccccc1)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-3-(difluoromethoxy)-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]propanoyl]amino]-3-phenylpropanoic acid?

The InChIKey is ZDNDLJWIBVTAKJ-HJOGWXRNSA-N. The full InChI is InChI=1S/C29H36F2N4O7/c30-29(31)42-19-24(27(38)33-23(28(39)40)17-21-9-5-2-6-10-21)34-26(37)22(12-11-20-7-3-1-4-8-20)32-25(36)18-35-13-15-41-16-14-35/h1-10,22-24,29H,11-19H2,(H,32,36)(H,33,38)(H,34,37)(H,39,40)/t22-,23-,24-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-3-(difluoromethoxy)-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]propanoyl]amino]-3-phenylpropanoic acid?

(2S)-2-[[(2S)-3-(difluoromethoxy)-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]propanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 590.62 g/mol, XLogP of 0.97, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-3-(difluoromethoxy)-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]propanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 118276478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).