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

C51H66Cl2N6O11 — CID 171508175

IUPACtert-butyl (4R)-5-[3-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]phenoxy]propylamino]-4-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethylamino]-5-oxopentanoate
SMILESCOc1cc2c(cc1-c1cccc(OCCCNC(=O)[C@@H](CCC(=O)OC(C)(C)C)NCCOCCNC(=O)OC(C)(C)C)c1)-c1c(c(C(=O)N3CCOCC3(C)C)nn1-c1cc(Cl)cc(Cl)c1)CO2
InChIInChI=1S/C51H66Cl2N6O11/c1-49(2,3)69-43(60)15-14-40(54-17-21-65-22-18-56-48(63)70-50(4,5)6)46(61)55-16-11-20-67-36-13-10-12-32(24-36)37-28-38-42(29-41(37)64-9)68-30-39-44(47(62)58-19-23-66-31-51(58,7)8)57-59(45(38)39)35-26-33(52)25-34(53)27-35/h10,12-13,24-29,40,54H,11,14-23,30-31H2,1-9H3,(H,55,61)(H,56,63)/t40-/m1/s1
InChIKeyRXXIQSJCXYGYRD-RRHRGVEJSA-N
MW1010.03 g/mol
LogP8.17
Rot. Bonds20

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

tert-butyl (4R)-5-[3-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]phenoxy]propylamino]-4-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethylamino]-5-oxopentanoate (PubChem CID 171508175) has the molecular formula C51H66Cl2N6O11 and a molecular weight of 1010.03 g/mol. Its IUPAC name is tert-butyl (4R)-5-[3-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]phenoxy]propylamino]-4-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethylamino]-5-oxopentanoate.

Molecular Properties

Compound Nametert-butyl (4R)-5-[3-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]phenoxy]propylamino]-4-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethylamino]-5-oxopentanoate
PubChem CID171508175
Molecular FormulaC51H66Cl2N6O11
Molecular Weight1010.03 g/mol
Exact Mass1008.42
IUPAC Nametert-butyl (4R)-5-[3-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]phenoxy]propylamino]-4-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethylamino]-5-oxopentanoate
SMILESCOc1cc2c(cc1-c1cccc(OCCCNC(=O)[C@@H](CCC(=O)OC(C)(C)C)NCCOCCNC(=O)OC(C)(C)C)c1)-c1c(c(C(=O)N3CCOCC3(C)C)nn1-c1cc(Cl)cc(Cl)c1)CO2
InChIInChI=1S/C51H66Cl2N6O11/c1-49(2,3)69-43(60)15-14-40(54-17-21-65-22-18-56-48(63)70-50(4,5)6)46(61)55-16-11-20-67-36-13-10-12-32(24-36)37-28-38-42(29-41(37)64-9)68-30-39-44(47(62)58-19-23-66-31-51(58,7)8)57-59(45(38)39)35-26-33(52)25-34(53)27-35/h10,12-13,24-29,40,54H,11,14-23,30-31H2,1-9H3,(H,55,61)(H,56,63)/t40-/m1/s1
InChIKeyRXXIQSJCXYGYRD-RRHRGVEJSA-N
XLogP8.17
TPSA190.04 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds20
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001010.03
LogP ≤ 58.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze tert-butyl (4R)-5-[3-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]phenoxy]propylamino]-4-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethylamino]-5-oxopentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-5-[3-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]phenoxy]propylamino]-4-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethylamino]-5-oxopentanoate?
The IUPAC name of tert-butyl (4R)-5-[3-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]phenoxy]propylamino]-4-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethylamino]-5-oxopentanoate (CID 171508175) is tert-butyl (4R)-5-[3-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]phenoxy]propylamino]-4-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethylamino]-5-oxopentanoate.
What is the SMILES notation for tert-butyl (4R)-5-[3-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]phenoxy]propylamino]-4-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethylamino]-5-oxopentanoate?
The canonical SMILES for tert-butyl (4R)-5-[3-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]phenoxy]propylamino]-4-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethylamino]-5-oxopentanoate is COc1cc2c(cc1-c1cccc(OCCCNC(=O)[C@@H](CCC(=O)OC(C)(C)C)NCCOCCNC(=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 (4R)-5-[3-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]phenoxy]propylamino]-4-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethylamino]-5-oxopentanoate?
The InChIKey is RXXIQSJCXYGYRD-RRHRGVEJSA-N. The full InChI is InChI=1S/C51H66Cl2N6O11/c1-49(2,3)69-43(60)15-14-40(54-17-21-65-22-18-56-48(63)70-50(4,5)6)46(61)55-16-11-20-67-36-13-10-12-32(24-36)37-28-38-42(29-41(37)64-9)68-30-39-44(47(62)58-19-23-66-31-51(58,7)8)57-59(45(38)39)35-26-33(52)25-34(53)27-35/h10,12-13,24-29,40,54H,11,14-23,30-31H2,1-9H3,(H,55,61)(H,56,63)/t40-/m1/s1.
What are the key properties of tert-butyl (4R)-5-[3-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]phenoxy]propylamino]-4-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethylamino]-5-oxopentanoate?
tert-butyl (4R)-5-[3-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]phenoxy]propylamino]-4-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethylamino]-5-oxopentanoate has a molecular weight of 1010.03 g/mol, XLogP of 8.17, 20 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R)-5-[3-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]phenoxy]propylamino]-4-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethylamino]-5-oxopentanoate is sourced from PubChem (CID 171508175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).