tert-butyl 4-[(E)-3-[4-[4-[(E)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]-3-[methyl(pyridin-3-yl)carbamoyl]piperazin-1-yl]-3-oxoprop-1-enyl]-2-nitro-3-(2-propan-2-ylphenyl)phenyl]sulfanyl-3-nitro-2-(2-propan-2-ylphenyl)phenyl]prop-2-enoyl]-2-[methyl(pyridin-3-yl)carbamoyl]piperazine-1-carboxylate

C68H76N10O12S — CID 87955397

IUPACtert-butyl 4-[(E)-3-[4-[4-[(E)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]-3-[methyl(pyridin-3-yl)carbamoyl]piperazin-1-yl]-3-oxoprop-1-enyl]-2-nitro-3-(2-propan-2-ylphenyl)phenyl]sulfanyl-3-nitro-2-(2-propan-2-ylphenyl)phenyl]prop-2-enoyl]-2-[methyl(pyridin-3-yl)carbamoyl]piperazine-1-carboxylate
SMILESCC(C)c1ccccc1-c1c(/C=C/C(=O)N2CCN(C(=O)OC(C)(C)C)C(C(=O)N(C)c3cccnc3)C2)ccc(Sc2ccc(/C=C/C(=O)N3CCN(C(=O)OC(C)(C)C)C(C(=O)N(C)c4cccnc4)C3)c(-c3ccccc3C(C)C)c2[N+](=O)[O-])c1[N+](=O)[O-]
InChIInChI=1S/C68H76N10O12S/c1-43(2)49-21-13-15-23-51(49)59-45(27-31-57(79)73-35-37-75(65(83)89-67(5,6)7)53(41-73)63(81)71(11)47-19-17-33-69-39-47)25-29-55(61(59)77(85)86)91-56-30-26-46(60(62(56)78(87)88)52-24-16-14-22-50(52)44(3)4)28-32-58(80)74-36-38-76(66(84)90-68(8,9)10)54(42-74)64(82)72(12)48-20-18-34-70-40-48/h13-34,39-40,43-44,53-54H,35-38,41-42H2,1-12H3/b31-27+,32-28+
InChIKeyWNEKSLXCOIWELR-WWQQVGJXSA-N
MW1257.48 g/mol
LogP12.27
Rot. Bonds16

About tert-butyl 4-[(E)-3-[4-[4-[(E)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]-3-[methyl(pyridin-3-yl)carbamoyl]piperazin-1-yl]-3-oxoprop-1-enyl]-2-nitro-3-(2-propan-2-ylphenyl)phenyl]sulfanyl-3-nitro-2-(2-propan-2-ylphenyl)phenyl]prop-2-enoyl]-2-[methyl(pyridin-3-yl)carbamoyl]piperazine-1-carboxylate

tert-butyl 4-[(E)-3-[4-[4-[(E)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]-3-[methyl(pyridin-3-yl)carbamoyl]piperazin-1-yl]-3-oxoprop-1-enyl]-2-nitro-3-(2-propan-2-ylphenyl)phenyl]sulfanyl-3-nitro-2-(2-propan-2-ylphenyl)phenyl]prop-2-enoyl]-2-[methyl(pyridin-3-yl)carbamoyl]piperazine-1-carboxylate (PubChem CID 87955397) has the molecular formula C68H76N10O12S and a molecular weight of 1257.48 g/mol. Its IUPAC name is tert-butyl 4-[(E)-3-[4-[4-[(E)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]-3-[methyl(pyridin-3-yl)carbamoyl]piperazin-1-yl]-3-oxoprop-1-enyl]-2-nitro-3-(2-propan-2-ylphenyl)phenyl]sulfanyl-3-nitro-2-(2-propan-2-ylphenyl)phenyl]prop-2-enoyl]-2-[methyl(pyridin-3-yl)carbamoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(E)-3-[4-[4-[(E)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]-3-[methyl(pyridin-3-yl)carbamoyl]piperazin-1-yl]-3-oxoprop-1-enyl]-2-nitro-3-(2-propan-2-ylphenyl)phenyl]sulfanyl-3-nitro-2-(2-propan-2-ylphenyl)phenyl]prop-2-enoyl]-2-[methyl(pyridin-3-yl)carbamoyl]piperazine-1-carboxylate
PubChem CID87955397
Molecular FormulaC68H76N10O12S
Molecular Weight1257.48 g/mol
Exact Mass1256.54
IUPAC Nametert-butyl 4-[(E)-3-[4-[4-[(E)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]-3-[methyl(pyridin-3-yl)carbamoyl]piperazin-1-yl]-3-oxoprop-1-enyl]-2-nitro-3-(2-propan-2-ylphenyl)phenyl]sulfanyl-3-nitro-2-(2-propan-2-ylphenyl)phenyl]prop-2-enoyl]-2-[methyl(pyridin-3-yl)carbamoyl]piperazine-1-carboxylate
SMILESCC(C)c1ccccc1-c1c(/C=C/C(=O)N2CCN(C(=O)OC(C)(C)C)C(C(=O)N(C)c3cccnc3)C2)ccc(Sc2ccc(/C=C/C(=O)N3CCN(C(=O)OC(C)(C)C)C(C(=O)N(C)c4cccnc4)C3)c(-c3ccccc3C(C)C)c2[N+](=O)[O-])c1[N+](=O)[O-]
InChIInChI=1S/C68H76N10O12S/c1-43(2)49-21-13-15-23-51(49)59-45(27-31-57(79)73-35-37-75(65(83)89-67(5,6)7)53(41-73)63(81)71(11)47-19-17-33-69-39-47)25-29-55(61(59)77(85)86)91-56-30-26-46(60(62(56)78(87)88)52-24-16-14-22-50(52)44(3)4)28-32-58(80)74-36-38-76(66(84)90-68(8,9)10)54(42-74)64(82)72(12)48-20-18-34-70-40-48/h13-34,39-40,43-44,53-54H,35-38,41-42H2,1-12H3/b31-27+,32-28+
InChIKeyWNEKSLXCOIWELR-WWQQVGJXSA-N
XLogP12.27
TPSA252.38 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001257.48
LogP ≤ 512.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl 4-[(E)-3-[4-[4-[(E)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]-3-[methyl(pyridin-3-yl)carbamoyl]piperazin-1-yl]-3-oxoprop-1-enyl]-2-nitro-3-(2-propan-2-ylphenyl)phenyl]sulfanyl-3-nitro-2-(2-propan-2-ylphenyl)phenyl]prop-2-enoyl]-2-[methyl(pyridin-3-yl)carbamoyl]piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(E)-3-[4-[4-[(E)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]-3-[methyl(pyridin-3-yl)carbamoyl]piperazin-1-yl]-3-oxoprop-1-enyl]-2-nitro-3-(2-propan-2-ylphenyl)phenyl]sulfanyl-3-nitro-2-(2-propan-2-ylphenyl)phenyl]prop-2-enoyl]-2-[methyl(pyridin-3-yl)carbamoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(E)-3-[4-[4-[(E)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]-3-[methyl(pyridin-3-yl)carbamoyl]piperazin-1-yl]-3-oxoprop-1-enyl]-2-nitro-3-(2-propan-2-ylphenyl)phenyl]sulfanyl-3-nitro-2-(2-propan-2-ylphenyl)phenyl]prop-2-enoyl]-2-[methyl(pyridin-3-yl)carbamoyl]piperazine-1-carboxylate (CID 87955397) is tert-butyl 4-[(E)-3-[4-[4-[(E)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]-3-[methyl(pyridin-3-yl)carbamoyl]piperazin-1-yl]-3-oxoprop-1-enyl]-2-nitro-3-(2-propan-2-ylphenyl)phenyl]sulfanyl-3-nitro-2-(2-propan-2-ylphenyl)phenyl]prop-2-enoyl]-2-[methyl(pyridin-3-yl)carbamoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(E)-3-[4-[4-[(E)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]-3-[methyl(pyridin-3-yl)carbamoyl]piperazin-1-yl]-3-oxoprop-1-enyl]-2-nitro-3-(2-propan-2-ylphenyl)phenyl]sulfanyl-3-nitro-2-(2-propan-2-ylphenyl)phenyl]prop-2-enoyl]-2-[methyl(pyridin-3-yl)carbamoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(E)-3-[4-[4-[(E)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]-3-[methyl(pyridin-3-yl)carbamoyl]piperazin-1-yl]-3-oxoprop-1-enyl]-2-nitro-3-(2-propan-2-ylphenyl)phenyl]sulfanyl-3-nitro-2-(2-propan-2-ylphenyl)phenyl]prop-2-enoyl]-2-[methyl(pyridin-3-yl)carbamoyl]piperazine-1-carboxylate is CC(C)c1ccccc1-c1c(/C=C/C(=O)N2CCN(C(=O)OC(C)(C)C)C(C(=O)N(C)c3cccnc3)C2)ccc(Sc2ccc(/C=C/C(=O)N3CCN(C(=O)OC(C)(C)C)C(C(=O)N(C)c4cccnc4)C3)c(-c3ccccc3C(C)C)c2[N+](=O)[O-])c1[N+](=O)[O-].
What is the InChIKey of tert-butyl 4-[(E)-3-[4-[4-[(E)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]-3-[methyl(pyridin-3-yl)carbamoyl]piperazin-1-yl]-3-oxoprop-1-enyl]-2-nitro-3-(2-propan-2-ylphenyl)phenyl]sulfanyl-3-nitro-2-(2-propan-2-ylphenyl)phenyl]prop-2-enoyl]-2-[methyl(pyridin-3-yl)carbamoyl]piperazine-1-carboxylate?
The InChIKey is WNEKSLXCOIWELR-WWQQVGJXSA-N. The full InChI is InChI=1S/C68H76N10O12S/c1-43(2)49-21-13-15-23-51(49)59-45(27-31-57(79)73-35-37-75(65(83)89-67(5,6)7)53(41-73)63(81)71(11)47-19-17-33-69-39-47)25-29-55(61(59)77(85)86)91-56-30-26-46(60(62(56)78(87)88)52-24-16-14-22-50(52)44(3)4)28-32-58(80)74-36-38-76(66(84)90-68(8,9)10)54(42-74)64(82)72(12)48-20-18-34-70-40-48/h13-34,39-40,43-44,53-54H,35-38,41-42H2,1-12H3/b31-27+,32-28+.
What are the key properties of tert-butyl 4-[(E)-3-[4-[4-[(E)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]-3-[methyl(pyridin-3-yl)carbamoyl]piperazin-1-yl]-3-oxoprop-1-enyl]-2-nitro-3-(2-propan-2-ylphenyl)phenyl]sulfanyl-3-nitro-2-(2-propan-2-ylphenyl)phenyl]prop-2-enoyl]-2-[methyl(pyridin-3-yl)carbamoyl]piperazine-1-carboxylate?
tert-butyl 4-[(E)-3-[4-[4-[(E)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]-3-[methyl(pyridin-3-yl)carbamoyl]piperazin-1-yl]-3-oxoprop-1-enyl]-2-nitro-3-(2-propan-2-ylphenyl)phenyl]sulfanyl-3-nitro-2-(2-propan-2-ylphenyl)phenyl]prop-2-enoyl]-2-[methyl(pyridin-3-yl)carbamoyl]piperazine-1-carboxylate has a molecular weight of 1257.48 g/mol, XLogP of 12.27, 16 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(E)-3-[4-[4-[(E)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]-3-[methyl(pyridin-3-yl)carbamoyl]piperazin-1-yl]-3-oxoprop-1-enyl]-2-nitro-3-(2-propan-2-ylphenyl)phenyl]sulfanyl-3-nitro-2-(2-propan-2-ylphenyl)phenyl]prop-2-enoyl]-2-[methyl(pyridin-3-yl)carbamoyl]piperazine-1-carboxylate is sourced from PubChem (CID 87955397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).