(2S)-3-[5-[1-(2,1-benzoxazole-3-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]-2-pyridinyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid

C28H22Cl2N4O5 — CID 16739999

About (2S)-3-[5-[1-(2,1-benzoxazole-3-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]-2-pyridinyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid

(2S)-3-[5-[1-(2,1-benzoxazole-3-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]-2-pyridinyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid (PubChem CID 16739999) has the molecular formula C28H22Cl2N4O5 and a molecular weight of 565.41 g/mol. Its IUPAC name is (2S)-3-[5-[1-(2,1-benzoxazole-3-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]-2-pyridinyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[5-[1-(2,1-benzoxazole-3-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]-2-pyridinyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid
• PubChem CID: 16739999
• Molecular Formula: C28H22Cl2N4O5
• Molecular Weight: 565.41 g/mol
• Exact Mass: 564.10
• IUPAC Name: (2S)-3-[5-[1-(2,1-benzoxazole-3-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]-2-pyridinyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid
• SMILES: O=C(N[C@@H](Cc1ccc(C2=CCN(C(=O)c3onc4ccccc34)CC2)cn1)C(=O)O)c1c(Cl)cccc1Cl
• InChI: InChI=1S/C28H22Cl2N4O5/c29-20-5-3-6-21(30)24(20)26(35)32-23(28(37)38)14-18-9-8-17(15-31-18)16-10-12-34(13-11-16)27(36)25-19-4-1-2-7-22(19)33-39-25/h1-10,15,23H,11-14H2,(H,32,35)(H,37,38)/t23-/m0/s1
• InChIKey: BWWCTQXONZHXAV-QHCPKHFHSA-N
• XLogP: 4.88
• TPSA: 125.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.41
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[5-[1-(2,1-benzoxazole-3-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]-2-pyridinyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid?

The IUPAC name of (2S)-3-[5-[1-(2,1-benzoxazole-3-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]-2-pyridinyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid (CID 16739999) is (2S)-3-[5-[1-(2,1-benzoxazole-3-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]-2-pyridinyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid.

What is the SMILES notation for (2S)-3-[5-[1-(2,1-benzoxazole-3-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]-2-pyridinyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid?

The canonical SMILES for (2S)-3-[5-[1-(2,1-benzoxazole-3-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]-2-pyridinyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid is O=C(N[C@@H](Cc1ccc(C2=CCN(C(=O)c3onc4ccccc34)CC2)cn1)C(=O)O)c1c(Cl)cccc1Cl.

What is the InChIKey of (2S)-3-[5-[1-(2,1-benzoxazole-3-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]-2-pyridinyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid?

The InChIKey is BWWCTQXONZHXAV-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H22Cl2N4O5/c29-20-5-3-6-21(30)24(20)26(35)32-23(28(37)38)14-18-9-8-17(15-31-18)16-10-12-34(13-11-16)27(36)25-19-4-1-2-7-22(19)33-39-25/h1-10,15,23H,11-14H2,(H,32,35)(H,37,38)/t23-/m0/s1.

What are the key properties of (2S)-3-[5-[1-(2,1-benzoxazole-3-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]-2-pyridinyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid?

(2S)-3-[5-[1-(2,1-benzoxazole-3-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]-2-pyridinyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid has a molecular weight of 565.41 g/mol, XLogP of 4.88, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[5-[1-(2,1-benzoxazole-3-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]-2-pyridinyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid is sourced from PubChem (CID 16739999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).