(E)-5-[6-[8-hydroxy-8-[3-[5-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-pyridinyl]pyrazin-2-yl]sulfanylanilino]octyl]-2,6-diazaspiro[3.3]heptan-2-yl]-5-oxopent-3-enoic acid

C39H53N7O6S — CID 174232847

IUPAC(E)-5-[6-[8-hydroxy-8-[3-[5-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-pyridinyl]pyrazin-2-yl]sulfanylanilino]octyl]-2,6-diazaspiro[3.3]heptan-2-yl]-5-oxopent-3-enoic acid
SMILESCC1(NC(=O)OC(C)(C)C)C=CN(c2cnc(Sc3cccc(NC(O)CCCCCCCN4CC5(C4)CN(C(=O)/C=C/CC(=O)O)C5)c3)cn2)C=C1
InChIInChI=1S/C39H53N7O6S/c1-37(2,3)52-36(51)43-38(4)17-20-45(21-18-38)31-23-41-33(24-40-31)53-30-13-10-12-29(22-30)42-32(47)14-8-6-5-7-9-19-44-25-39(26-44)27-46(28-39)34(48)15-11-16-35(49)50/h10-13,15,17-18,20-24,32,42,47H,5-9,14,16,19,25-28H2,1-4H3,(H,43,51)(H,49,50)/b15-11+
InChIKeyDVHHZHAJLWWLIS-RVDMUPIBSA-N
MW747.96 g/mol
LogP6.00
Rot. Bonds17

About (E)-5-[6-[8-hydroxy-8-[3-[5-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-pyridinyl]pyrazin-2-yl]sulfanylanilino]octyl]-2,6-diazaspiro[3.3]heptan-2-yl]-5-oxopent-3-enoic acid

(E)-5-[6-[8-hydroxy-8-[3-[5-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-pyridinyl]pyrazin-2-yl]sulfanylanilino]octyl]-2,6-diazaspiro[3.3]heptan-2-yl]-5-oxopent-3-enoic acid (PubChem CID 174232847) has the molecular formula C39H53N7O6S and a molecular weight of 747.96 g/mol. Its IUPAC name is (E)-5-[6-[8-hydroxy-8-[3-[5-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-pyridinyl]pyrazin-2-yl]sulfanylanilino]octyl]-2,6-diazaspiro[3.3]heptan-2-yl]-5-oxopent-3-enoic acid.

Molecular Properties

Compound Name(E)-5-[6-[8-hydroxy-8-[3-[5-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-pyridinyl]pyrazin-2-yl]sulfanylanilino]octyl]-2,6-diazaspiro[3.3]heptan-2-yl]-5-oxopent-3-enoic acid
PubChem CID174232847
Molecular FormulaC39H53N7O6S
Molecular Weight747.96 g/mol
Exact Mass747.38
IUPAC Name(E)-5-[6-[8-hydroxy-8-[3-[5-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-pyridinyl]pyrazin-2-yl]sulfanylanilino]octyl]-2,6-diazaspiro[3.3]heptan-2-yl]-5-oxopent-3-enoic acid
SMILESCC1(NC(=O)OC(C)(C)C)C=CN(c2cnc(Sc3cccc(NC(O)CCCCCCCN4CC5(C4)CN(C(=O)/C=C/CC(=O)O)C5)c3)cn2)C=C1
InChIInChI=1S/C39H53N7O6S/c1-37(2,3)52-36(51)43-38(4)17-20-45(21-18-38)31-23-41-33(24-40-31)53-30-13-10-12-29(22-30)42-32(47)14-8-6-5-7-9-19-44-25-39(26-44)27-46(28-39)34(48)15-11-16-35(49)50/h10-13,15,17-18,20-24,32,42,47H,5-9,14,16,19,25-28H2,1-4H3,(H,43,51)(H,49,50)/b15-11+
InChIKeyDVHHZHAJLWWLIS-RVDMUPIBSA-N
XLogP6.00
TPSA160.46 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500747.96
LogP ≤ 56.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-5-[6-[8-hydroxy-8-[3-[5-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-pyridinyl]pyrazin-2-yl]sulfanylanilino]octyl]-2,6-diazaspiro[3.3]heptan-2-yl]-5-oxopent-3-enoic acid?
The IUPAC name of (E)-5-[6-[8-hydroxy-8-[3-[5-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-pyridinyl]pyrazin-2-yl]sulfanylanilino]octyl]-2,6-diazaspiro[3.3]heptan-2-yl]-5-oxopent-3-enoic acid (CID 174232847) is (E)-5-[6-[8-hydroxy-8-[3-[5-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-pyridinyl]pyrazin-2-yl]sulfanylanilino]octyl]-2,6-diazaspiro[3.3]heptan-2-yl]-5-oxopent-3-enoic acid.
What is the SMILES notation for (E)-5-[6-[8-hydroxy-8-[3-[5-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-pyridinyl]pyrazin-2-yl]sulfanylanilino]octyl]-2,6-diazaspiro[3.3]heptan-2-yl]-5-oxopent-3-enoic acid?
The canonical SMILES for (E)-5-[6-[8-hydroxy-8-[3-[5-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-pyridinyl]pyrazin-2-yl]sulfanylanilino]octyl]-2,6-diazaspiro[3.3]heptan-2-yl]-5-oxopent-3-enoic acid is CC1(NC(=O)OC(C)(C)C)C=CN(c2cnc(Sc3cccc(NC(O)CCCCCCCN4CC5(C4)CN(C(=O)/C=C/CC(=O)O)C5)c3)cn2)C=C1.
What is the InChIKey of (E)-5-[6-[8-hydroxy-8-[3-[5-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-pyridinyl]pyrazin-2-yl]sulfanylanilino]octyl]-2,6-diazaspiro[3.3]heptan-2-yl]-5-oxopent-3-enoic acid?
The InChIKey is DVHHZHAJLWWLIS-RVDMUPIBSA-N. The full InChI is InChI=1S/C39H53N7O6S/c1-37(2,3)52-36(51)43-38(4)17-20-45(21-18-38)31-23-41-33(24-40-31)53-30-13-10-12-29(22-30)42-32(47)14-8-6-5-7-9-19-44-25-39(26-44)27-46(28-39)34(48)15-11-16-35(49)50/h10-13,15,17-18,20-24,32,42,47H,5-9,14,16,19,25-28H2,1-4H3,(H,43,51)(H,49,50)/b15-11+.
What are the key properties of (E)-5-[6-[8-hydroxy-8-[3-[5-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-pyridinyl]pyrazin-2-yl]sulfanylanilino]octyl]-2,6-diazaspiro[3.3]heptan-2-yl]-5-oxopent-3-enoic acid?
(E)-5-[6-[8-hydroxy-8-[3-[5-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-pyridinyl]pyrazin-2-yl]sulfanylanilino]octyl]-2,6-diazaspiro[3.3]heptan-2-yl]-5-oxopent-3-enoic acid has a molecular weight of 747.96 g/mol, XLogP of 6.00, 17 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-[6-[8-hydroxy-8-[3-[5-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-pyridinyl]pyrazin-2-yl]sulfanylanilino]octyl]-2,6-diazaspiro[3.3]heptan-2-yl]-5-oxopent-3-enoic acid is sourced from PubChem (CID 174232847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).