tert-butyl (2R)-5-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]anilino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate

C44H51Cl2N5O9 — CID 171507826

About tert-butyl (2R)-5-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]anilino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate

tert-butyl (2R)-5-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]anilino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate (PubChem CID 171507826) has the molecular formula C44H51Cl2N5O9 and a molecular weight of 864.82 g/mol. Its IUPAC name is tert-butyl (2R)-5-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]anilino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate.

Molecular Properties

• Compound Name: tert-butyl (2R)-5-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]anilino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
• PubChem CID: 171507826
• Molecular Formula: C44H51Cl2N5O9
• Molecular Weight: 864.82 g/mol
• Exact Mass: 863.31
• IUPAC Name: tert-butyl (2R)-5-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]anilino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
• SMILES: COc1cc2c(cc1-c1cccc(NC(=O)CC[C@@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c1)-c1c(c(C(=O)N3CCOCC3(C)C)nn1-c1cc(Cl)cc(Cl)c1)CO2
• InChI: InChI=1S/C44H51Cl2N5O9/c1-42(2,3)59-40(54)33(48-41(55)60-43(4,5)6)13-14-36(52)47-28-12-10-11-25(17-28)30-21-31-35(22-34(30)56-9)58-23-32-37(39(53)50-15-16-57-24-44(50,7)8)49-51(38(31)32)29-19-26(45)18-27(46)20-29/h10-12,17-22,33H,13-16,23-24H2,1-9H3,(H,47,52)(H,48,55)/t33-/m1/s1
• InChIKey: LEZSHPFRDPBFCQ-MGBGTMOVSA-N
• XLogP: 8.62
• TPSA: 159.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	864.82
LogP ≤ 5	8.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-5-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]anilino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate?

The IUPAC name of tert-butyl (2R)-5-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]anilino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate (CID 171507826) is tert-butyl (2R)-5-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]anilino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate.

What is the SMILES notation for tert-butyl (2R)-5-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]anilino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate?

The canonical SMILES for tert-butyl (2R)-5-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]anilino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate is COc1cc2c(cc1-c1cccc(NC(=O)CC[C@@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c1)-c1c(c(C(=O)N3CCOCC3(C)C)nn1-c1cc(Cl)cc(Cl)c1)CO2.

What is the InChIKey of tert-butyl (2R)-5-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]anilino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate?

The InChIKey is LEZSHPFRDPBFCQ-MGBGTMOVSA-N. The full InChI is InChI=1S/C44H51Cl2N5O9/c1-42(2,3)59-40(54)33(48-41(55)60-43(4,5)6)13-14-36(52)47-28-12-10-11-25(17-28)30-21-31-35(22-34(30)56-9)58-23-32-37(39(53)50-15-16-57-24-44(50,7)8)49-51(38(31)32)29-19-26(45)18-27(46)20-29/h10-12,17-22,33H,13-16,23-24H2,1-9H3,(H,47,52)(H,48,55)/t33-/m1/s1.

What are the key properties of tert-butyl (2R)-5-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]anilino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate?

tert-butyl (2R)-5-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]anilino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate has a molecular weight of 864.82 g/mol, XLogP of 8.62, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R)-5-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]anilino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate is sourced from PubChem (CID 171507826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).