methyl 2-formyl-4-[4-[[4-[3-[methylidene-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-λ4-sulfanyl]phenyl]piperidin-1-yl]methyl]piperidin-1-yl]benzoate

C37H52N4O5S — CID 170639509

IUPACmethyl 2-formyl-4-[4-[[4-[3-[methylidene-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-λ4-sulfanyl]phenyl]piperidin-1-yl]methyl]piperidin-1-yl]benzoate
SMILESC=S(c1cccc(C2CCN(CC3CCN(c4ccc(C(=O)OC)c(C=O)c4)CC3)CC2)c1)N1CCC(NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C37H52N4O5S/c1-37(2,3)46-36(44)38-31-15-21-41(22-16-31)47(5)33-8-6-7-29(24-33)28-13-17-39(18-14-28)25-27-11-19-40(20-12-27)32-9-10-34(35(43)45-4)30(23-32)26-42/h6-10,23-24,26-28,31H,5,11-22,25H2,1-4H3,(H,38,44)
InChIKeySQMOVZFYFKISQF-UHFFFAOYSA-N
MW664.91 g/mol
LogP6.35
Rot. Bonds9

About methyl 2-formyl-4-[4-[[4-[3-[methylidene-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-λ4-sulfanyl]phenyl]piperidin-1-yl]methyl]piperidin-1-yl]benzoate

methyl 2-formyl-4-[4-[[4-[3-[methylidene-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-λ4-sulfanyl]phenyl]piperidin-1-yl]methyl]piperidin-1-yl]benzoate (PubChem CID 170639509) has the molecular formula C37H52N4O5S and a molecular weight of 664.91 g/mol. Its IUPAC name is methyl 2-formyl-4-[4-[[4-[3-[methylidene-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-λ4-sulfanyl]phenyl]piperidin-1-yl]methyl]piperidin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-formyl-4-[4-[[4-[3-[methylidene-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-λ4-sulfanyl]phenyl]piperidin-1-yl]methyl]piperidin-1-yl]benzoate
PubChem CID170639509
Molecular FormulaC37H52N4O5S
Molecular Weight664.91 g/mol
Exact Mass664.37
IUPAC Namemethyl 2-formyl-4-[4-[[4-[3-[methylidene-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-λ4-sulfanyl]phenyl]piperidin-1-yl]methyl]piperidin-1-yl]benzoate
SMILESC=S(c1cccc(C2CCN(CC3CCN(c4ccc(C(=O)OC)c(C=O)c4)CC3)CC2)c1)N1CCC(NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C37H52N4O5S/c1-37(2,3)46-36(44)38-31-15-21-41(22-16-31)47(5)33-8-6-7-29(24-33)28-13-17-39(18-14-28)25-27-11-19-40(20-12-27)32-9-10-34(35(43)45-4)30(23-32)26-42/h6-10,23-24,26-28,31H,5,11-22,25H2,1-4H3,(H,38,44)
InChIKeySQMOVZFYFKISQF-UHFFFAOYSA-N
XLogP6.35
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.91
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-formyl-4-[4-[[4-[3-[methylidene-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-λ4-sulfanyl]phenyl]piperidin-1-yl]methyl]piperidin-1-yl]benzoate?
The IUPAC name of methyl 2-formyl-4-[4-[[4-[3-[methylidene-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-λ4-sulfanyl]phenyl]piperidin-1-yl]methyl]piperidin-1-yl]benzoate (CID 170639509) is methyl 2-formyl-4-[4-[[4-[3-[methylidene-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-λ4-sulfanyl]phenyl]piperidin-1-yl]methyl]piperidin-1-yl]benzoate.
What is the SMILES notation for methyl 2-formyl-4-[4-[[4-[3-[methylidene-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-λ4-sulfanyl]phenyl]piperidin-1-yl]methyl]piperidin-1-yl]benzoate?
The canonical SMILES for methyl 2-formyl-4-[4-[[4-[3-[methylidene-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-λ4-sulfanyl]phenyl]piperidin-1-yl]methyl]piperidin-1-yl]benzoate is C=S(c1cccc(C2CCN(CC3CCN(c4ccc(C(=O)OC)c(C=O)c4)CC3)CC2)c1)N1CCC(NC(=O)OC(C)(C)C)CC1.
What is the InChIKey of methyl 2-formyl-4-[4-[[4-[3-[methylidene-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-λ4-sulfanyl]phenyl]piperidin-1-yl]methyl]piperidin-1-yl]benzoate?
The InChIKey is SQMOVZFYFKISQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H52N4O5S/c1-37(2,3)46-36(44)38-31-15-21-41(22-16-31)47(5)33-8-6-7-29(24-33)28-13-17-39(18-14-28)25-27-11-19-40(20-12-27)32-9-10-34(35(43)45-4)30(23-32)26-42/h6-10,23-24,26-28,31H,5,11-22,25H2,1-4H3,(H,38,44).
What are the key properties of methyl 2-formyl-4-[4-[[4-[3-[methylidene-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-λ4-sulfanyl]phenyl]piperidin-1-yl]methyl]piperidin-1-yl]benzoate?
methyl 2-formyl-4-[4-[[4-[3-[methylidene-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-λ4-sulfanyl]phenyl]piperidin-1-yl]methyl]piperidin-1-yl]benzoate has a molecular weight of 664.91 g/mol, XLogP of 6.35, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-formyl-4-[4-[[4-[3-[methylidene-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-λ4-sulfanyl]phenyl]piperidin-1-yl]methyl]piperidin-1-yl]benzoate is sourced from PubChem (CID 170639509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).