(2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(8S)-7-cyclohexyl-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-2-oxo-8,9-dihydro-6H-pyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoic acid

C48H44Cl2N4O6 — CID 59337491

About (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(8S)-7-cyclohexyl-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-2-oxo-8,9-dihydro-6H-pyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoic acid

(2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(8S)-7-cyclohexyl-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-2-oxo-8,9-dihydro-6H-pyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoic acid (PubChem CID 59337491) has the molecular formula C48H44Cl2N4O6 and a molecular weight of 843.81 g/mol. Its IUPAC name is (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(8S)-7-cyclohexyl-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-2-oxo-8,9-dihydro-6H-pyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(8S)-7-cyclohexyl-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-2-oxo-8,9-dihydro-6H-pyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoic acid
• PubChem CID: 59337491
• Molecular Formula: C48H44Cl2N4O6
• Molecular Weight: 843.81 g/mol
• Exact Mass: 842.26
• IUPAC Name: (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(8S)-7-cyclohexyl-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-2-oxo-8,9-dihydro-6H-pyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoic acid
• SMILES: CN1C(=O)C(c2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)Oc2cc3c(cc21)C[C@@H](C(=O)N[C@@H](Cc1ccc(-c2ccc(C#N)cc2)cc1)C(=O)O)N(C1CCCCC1)C3
• InChI: InChI=1S/C48H44Cl2N4O6/c1-53-42-23-35-24-43(46(55)52-41(48(57)58)22-29-7-12-32(13-8-29)33-14-9-30(26-51)10-15-33)54(37-5-3-2-4-6-37)27-36(35)25-44(42)60-45(47(53)56)34-16-18-38(19-17-34)59-28-31-11-20-39(49)40(50)21-31/h7-21,23,25,37,41,43,45H,2-6,22,24,27-28H2,1H3,(H,52,55)(H,57,58)/t41-,43-,45?/m0/s1
• InChIKey: XIQGCFQXNOOKPY-RCNBNYBJSA-N
• XLogP: 9.08
• TPSA: 132.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	843.81
LogP ≤ 5	9.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(8S)-7-cyclohexyl-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-2-oxo-8,9-dihydro-6H-pyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoic acid (CID 59337491) is (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(8S)-7-cyclohexyl-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-2-oxo-8,9-dihydro-6H-pyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoic acid.

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

The canonical SMILES for (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(8S)-7-cyclohexyl-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-2-oxo-8,9-dihydro-6H-pyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoic acid is CN1C(=O)C(c2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)Oc2cc3c(cc21)C[C@@H](C(=O)N[C@@H](Cc1ccc(-c2ccc(C#N)cc2)cc1)C(=O)O)N(C1CCCCC1)C3.

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

The InChIKey is XIQGCFQXNOOKPY-RCNBNYBJSA-N. The full InChI is InChI=1S/C48H44Cl2N4O6/c1-53-42-23-35-24-43(46(55)52-41(48(57)58)22-29-7-12-32(13-8-29)33-14-9-30(26-51)10-15-33)54(37-5-3-2-4-6-37)27-36(35)25-44(42)60-45(47(53)56)34-16-18-38(19-17-34)59-28-31-11-20-39(49)40(50)21-31/h7-21,23,25,37,41,43,45H,2-6,22,24,27-28H2,1H3,(H,52,55)(H,57,58)/t41-,43-,45?/m0/s1.

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

(2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(8S)-7-cyclohexyl-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-2-oxo-8,9-dihydro-6H-pyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoic acid has a molecular weight of 843.81 g/mol, XLogP of 9.08, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(8S)-7-cyclohexyl-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-2-oxo-8,9-dihydro-6H-pyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoic acid is sourced from PubChem (CID 59337491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).