3-[3-anilino-4-[(1S,4S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]pentanoic acid

C27H35N3O4 — CID 122587772

About 3-[3-anilino-4-[(1S,4S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]pentanoic acid

3-[3-anilino-4-[(1S,4S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]pentanoic acid (PubChem CID 122587772) has the molecular formula C27H35N3O4 and a molecular weight of 465.59 g/mol. Its IUPAC name is 3-[3-anilino-4-[(1S,4S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]pentanoic acid.

Molecular Properties

• Compound Name: 3-[3-anilino-4-[(1S,4S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]pentanoic acid
• PubChem CID: 122587772
• Molecular Formula: C27H35N3O4
• Molecular Weight: 465.59 g/mol
• Exact Mass: 465.26
• IUPAC Name: 3-[3-anilino-4-[(1S,4S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]pentanoic acid
• SMILES: CCC(CC(=O)O)c1ccc(N2C[C@@H]3C[C@H]2CN3C(=O)OC(C)(C)C)c(Nc2ccccc2)c1
• InChI: InChI=1S/C27H35N3O4/c1-5-18(14-25(31)32)19-11-12-24(23(13-19)28-20-9-7-6-8-10-20)29-16-22-15-21(29)17-30(22)26(33)34-27(2,3)4/h6-13,18,21-22,28H,5,14-17H2,1-4H3,(H,31,32)/t18?,21-,22-/m0/s1
• InChIKey: ICQKZKJCDJYWJM-VRJTXETASA-N
• XLogP: 5.60
• TPSA: 82.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.59
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[3-anilino-4-[(1S,4S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]pentanoic acid?

The IUPAC name of 3-[3-anilino-4-[(1S,4S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]pentanoic acid (CID 122587772) is 3-[3-anilino-4-[(1S,4S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]pentanoic acid.

What is the SMILES notation for 3-[3-anilino-4-[(1S,4S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]pentanoic acid?

The canonical SMILES for 3-[3-anilino-4-[(1S,4S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]pentanoic acid is CCC(CC(=O)O)c1ccc(N2C[C@@H]3C[C@H]2CN3C(=O)OC(C)(C)C)c(Nc2ccccc2)c1.

What is the InChIKey of 3-[3-anilino-4-[(1S,4S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]pentanoic acid?

The InChIKey is ICQKZKJCDJYWJM-VRJTXETASA-N. The full InChI is InChI=1S/C27H35N3O4/c1-5-18(14-25(31)32)19-11-12-24(23(13-19)28-20-9-7-6-8-10-20)29-16-22-15-21(29)17-30(22)26(33)34-27(2,3)4/h6-13,18,21-22,28H,5,14-17H2,1-4H3,(H,31,32)/t18?,21-,22-/m0/s1.

What are the key properties of 3-[3-anilino-4-[(1S,4S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]pentanoic acid?

3-[3-anilino-4-[(1S,4S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]pentanoic acid has a molecular weight of 465.59 g/mol, XLogP of 5.60, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-anilino-4-[(1S,4S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]pentanoic acid is sourced from PubChem (CID 122587772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).