ethyl (Z)-4-[2-[(3R)-3,4-dimethyl-2-[1-(oxan-2-yl)indazol-5-yl]-1-phenylpentan-2-yl]oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluorobut-2-enoate

C38H52FN3O6 — CID 145199644

IUPACethyl (Z)-4-[2-[(3R)-3,4-dimethyl-2-[1-(oxan-2-yl)indazol-5-yl]-1-phenylpentan-2-yl]oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluorobut-2-enoate
SMILESCCOC(=O)/C(F)=C/CN(CCOC(Cc1ccccc1)(c1ccc2c(cnn2C2CCCCO2)c1)[C@H](C)C(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C38H52FN3O6/c1-8-45-35(43)32(39)19-20-41(36(44)48-37(5,6)7)21-23-47-38(28(4)27(2)3,25-29-14-10-9-11-15-29)31-17-18-33-30(24-31)26-40-42(33)34-16-12-13-22-46-34/h9-11,14-15,17-19,24,26-28,34H,8,12-13,16,20-23,25H2,1-7H3/b32-19-/t28-,34?,38?/m1/s1
InChIKeyYMGFCLGVFGHCAA-ILVDWHOOSA-N
MW665.85 g/mol
LogP8.14
Rot. Bonds14

About ethyl (Z)-4-[2-[(3R)-3,4-dimethyl-2-[1-(oxan-2-yl)indazol-5-yl]-1-phenylpentan-2-yl]oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluorobut-2-enoate

ethyl (Z)-4-[2-[(3R)-3,4-dimethyl-2-[1-(oxan-2-yl)indazol-5-yl]-1-phenylpentan-2-yl]oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluorobut-2-enoate (PubChem CID 145199644) has the molecular formula C38H52FN3O6 and a molecular weight of 665.85 g/mol. Its IUPAC name is ethyl (Z)-4-[2-[(3R)-3,4-dimethyl-2-[1-(oxan-2-yl)indazol-5-yl]-1-phenylpentan-2-yl]oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluorobut-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-4-[2-[(3R)-3,4-dimethyl-2-[1-(oxan-2-yl)indazol-5-yl]-1-phenylpentan-2-yl]oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluorobut-2-enoate
PubChem CID145199644
Molecular FormulaC38H52FN3O6
Molecular Weight665.85 g/mol
Exact Mass665.38
IUPAC Nameethyl (Z)-4-[2-[(3R)-3,4-dimethyl-2-[1-(oxan-2-yl)indazol-5-yl]-1-phenylpentan-2-yl]oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluorobut-2-enoate
SMILESCCOC(=O)/C(F)=C/CN(CCOC(Cc1ccccc1)(c1ccc2c(cnn2C2CCCCO2)c1)[C@H](C)C(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C38H52FN3O6/c1-8-45-35(43)32(39)19-20-41(36(44)48-37(5,6)7)21-23-47-38(28(4)27(2)3,25-29-14-10-9-11-15-29)31-17-18-33-30(24-31)26-40-42(33)34-16-12-13-22-46-34/h9-11,14-15,17-19,24,26-28,34H,8,12-13,16,20-23,25H2,1-7H3/b32-19-/t28-,34?,38?/m1/s1
InChIKeyYMGFCLGVFGHCAA-ILVDWHOOSA-N
XLogP8.14
TPSA92.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.85
LogP ≤ 58.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (Z)-4-[2-[(3R)-3,4-dimethyl-2-[1-(oxan-2-yl)indazol-5-yl]-1-phenylpentan-2-yl]oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluorobut-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-4-[2-[(3R)-3,4-dimethyl-2-[1-(oxan-2-yl)indazol-5-yl]-1-phenylpentan-2-yl]oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluorobut-2-enoate?
The IUPAC name of ethyl (Z)-4-[2-[(3R)-3,4-dimethyl-2-[1-(oxan-2-yl)indazol-5-yl]-1-phenylpentan-2-yl]oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluorobut-2-enoate (CID 145199644) is ethyl (Z)-4-[2-[(3R)-3,4-dimethyl-2-[1-(oxan-2-yl)indazol-5-yl]-1-phenylpentan-2-yl]oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluorobut-2-enoate.
What is the SMILES notation for ethyl (Z)-4-[2-[(3R)-3,4-dimethyl-2-[1-(oxan-2-yl)indazol-5-yl]-1-phenylpentan-2-yl]oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluorobut-2-enoate?
The canonical SMILES for ethyl (Z)-4-[2-[(3R)-3,4-dimethyl-2-[1-(oxan-2-yl)indazol-5-yl]-1-phenylpentan-2-yl]oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluorobut-2-enoate is CCOC(=O)/C(F)=C/CN(CCOC(Cc1ccccc1)(c1ccc2c(cnn2C2CCCCO2)c1)[C@H](C)C(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of ethyl (Z)-4-[2-[(3R)-3,4-dimethyl-2-[1-(oxan-2-yl)indazol-5-yl]-1-phenylpentan-2-yl]oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluorobut-2-enoate?
The InChIKey is YMGFCLGVFGHCAA-ILVDWHOOSA-N. The full InChI is InChI=1S/C38H52FN3O6/c1-8-45-35(43)32(39)19-20-41(36(44)48-37(5,6)7)21-23-47-38(28(4)27(2)3,25-29-14-10-9-11-15-29)31-17-18-33-30(24-31)26-40-42(33)34-16-12-13-22-46-34/h9-11,14-15,17-19,24,26-28,34H,8,12-13,16,20-23,25H2,1-7H3/b32-19-/t28-,34?,38?/m1/s1.
What are the key properties of ethyl (Z)-4-[2-[(3R)-3,4-dimethyl-2-[1-(oxan-2-yl)indazol-5-yl]-1-phenylpentan-2-yl]oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluorobut-2-enoate?
ethyl (Z)-4-[2-[(3R)-3,4-dimethyl-2-[1-(oxan-2-yl)indazol-5-yl]-1-phenylpentan-2-yl]oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluorobut-2-enoate has a molecular weight of 665.85 g/mol, XLogP of 8.14, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-4-[2-[(3R)-3,4-dimethyl-2-[1-(oxan-2-yl)indazol-5-yl]-1-phenylpentan-2-yl]oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluorobut-2-enoate is sourced from PubChem (CID 145199644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).