3-[[7-cyano-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methylamino]propanoic acid

C39H37N7O4 — CID 135148043

About 3-[[7-cyano-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methylamino]propanoic acid

3-[[7-cyano-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methylamino]propanoic acid (PubChem CID 135148043) has the molecular formula C39H37N7O4 and a molecular weight of 667.77 g/mol. Its IUPAC name is 3-[[7-cyano-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methylamino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[7-cyano-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methylamino]propanoic acid
• PubChem CID: 135148043
• Molecular Formula: C39H37N7O4
• Molecular Weight: 667.77 g/mol
• Exact Mass: 667.29
• IUPAC Name: 3-[[7-cyano-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methylamino]propanoic acid
• SMILES: Cc1c(Nc2nccc3cc(CN4CC[C@@H](O)C4)cnc23)cccc1-c1cccc(-c2nc3cc(CNCCC(=O)O)cc(C#N)c3o2)c1C
• InChI: InChI=1S/C39H37N7O4/c1-23-30(5-3-7-32(23)39-45-34-17-25(19-41-12-10-35(48)49)15-28(18-40)37(34)50-39)31-6-4-8-33(24(31)2)44-38-36-27(9-13-42-38)16-26(20-43-36)21-46-14-11-29(47)22-46/h3-9,13,15-17,20,29,41,47H,10-12,14,19,21-22H2,1-2H3,(H,42,44)(H,48,49)/t29-/m1/s1
• InChIKey: JTXKLTKMRNAMMM-GDLZYMKVSA-N
• XLogP: 6.47
• TPSA: 160.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.77
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[7-cyano-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methylamino]propanoic acid?

The IUPAC name of 3-[[7-cyano-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methylamino]propanoic acid (CID 135148043) is 3-[[7-cyano-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methylamino]propanoic acid.

What is the SMILES notation for 3-[[7-cyano-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methylamino]propanoic acid?

The canonical SMILES for 3-[[7-cyano-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methylamino]propanoic acid is Cc1c(Nc2nccc3cc(CN4CC[C@@H](O)C4)cnc23)cccc1-c1cccc(-c2nc3cc(CNCCC(=O)O)cc(C#N)c3o2)c1C.

What is the InChIKey of 3-[[7-cyano-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methylamino]propanoic acid?

The InChIKey is JTXKLTKMRNAMMM-GDLZYMKVSA-N. The full InChI is InChI=1S/C39H37N7O4/c1-23-30(5-3-7-32(23)39-45-34-17-25(19-41-12-10-35(48)49)15-28(18-40)37(34)50-39)31-6-4-8-33(24(31)2)44-38-36-27(9-13-42-38)16-26(20-43-36)21-46-14-11-29(47)22-46/h3-9,13,15-17,20,29,41,47H,10-12,14,19,21-22H2,1-2H3,(H,42,44)(H,48,49)/t29-/m1/s1.

What are the key properties of 3-[[7-cyano-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methylamino]propanoic acid?

3-[[7-cyano-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methylamino]propanoic acid has a molecular weight of 667.77 g/mol, XLogP of 6.47, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[7-cyano-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methylamino]propanoic acid is sourced from PubChem (CID 135148043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).