(2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-oxo-7-(piperidine-1-carbonyl)-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoic acid

C47H41Cl2N5O7 — CID 66922955

About (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-oxo-7-(piperidine-1-carbonyl)-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoic acid

(2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-oxo-7-(piperidine-1-carbonyl)-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoic acid (PubChem CID 66922955) has the molecular formula C47H41Cl2N5O7 and a molecular weight of 858.78 g/mol. Its IUPAC name is (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-oxo-7-(piperidine-1-carbonyl)-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-oxo-7-(piperidine-1-carbonyl)-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoic acid
• PubChem CID: 66922955
• Molecular Formula: C47H41Cl2N5O7
• Molecular Weight: 858.78 g/mol
• Exact Mass: 857.24
• IUPAC Name: (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-oxo-7-(piperidine-1-carbonyl)-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoic acid
• SMILES: N#Cc1ccc(-c2ccc(C[C@H](NC(=O)C3Cc4cc5c(cc4CN3C(=O)N3CCCCC3)OC(c3ccc(OCc4ccc(Cl)c(Cl)c4)cc3)C(=O)N5)C(=O)O)cc2)cc1
• InChI: InChI=1S/C47H41Cl2N5O7/c48-37-17-8-30(20-38(37)49)27-60-36-15-13-33(14-16-36)43-45(56)51-39-22-34-23-41(54(26-35(34)24-42(39)61-43)47(59)53-18-2-1-3-19-53)44(55)52-40(46(57)58)21-28-4-9-31(10-5-28)32-11-6-29(25-50)7-12-32/h4-17,20,22,24,40-41,43H,1-3,18-19,21,23,26-27H2,(H,51,56)(H,52,55)(H,57,58)/t40-,41?,43?/m0/s1
• InChIKey: PRKJWSUINNVJIG-CWYXMSDZSA-N
• XLogP: 8.33
• TPSA: 161.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	858.78
LogP ≤ 5	8.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-oxo-7-(piperidine-1-carbonyl)-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoic acid?

The IUPAC name of (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-oxo-7-(piperidine-1-carbonyl)-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoic acid (CID 66922955) is (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-oxo-7-(piperidine-1-carbonyl)-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoic acid.

What is the SMILES notation for (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-oxo-7-(piperidine-1-carbonyl)-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoic acid?

The canonical SMILES for (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-oxo-7-(piperidine-1-carbonyl)-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoic acid is N#Cc1ccc(-c2ccc(C[C@H](NC(=O)C3Cc4cc5c(cc4CN3C(=O)N3CCCCC3)OC(c3ccc(OCc4ccc(Cl)c(Cl)c4)cc3)C(=O)N5)C(=O)O)cc2)cc1.

What is the InChIKey of (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-oxo-7-(piperidine-1-carbonyl)-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoic acid?

The InChIKey is PRKJWSUINNVJIG-CWYXMSDZSA-N. The full InChI is InChI=1S/C47H41Cl2N5O7/c48-37-17-8-30(20-38(37)49)27-60-36-15-13-33(14-16-36)43-45(56)51-39-22-34-23-41(54(26-35(34)24-42(39)61-43)47(59)53-18-2-1-3-19-53)44(55)52-40(46(57)58)21-28-4-9-31(10-5-28)32-11-6-29(25-50)7-12-32/h4-17,20,22,24,40-41,43H,1-3,18-19,21,23,26-27H2,(H,51,56)(H,52,55)(H,57,58)/t40-,41?,43?/m0/s1.

What are the key properties of (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-oxo-7-(piperidine-1-carbonyl)-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoic acid?

(2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-oxo-7-(piperidine-1-carbonyl)-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoic acid has a molecular weight of 858.78 g/mol, XLogP of 8.33, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-oxo-7-(piperidine-1-carbonyl)-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoic acid is sourced from PubChem (CID 66922955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).