tert-butyl 4-[[4-[[1-[3-[(1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-methoxy-2,2-dimethyl-3-oxopropoxy]methyl]triazol-1-yl]methyl]piperidine-1-carboxylate

C37H53N5O8S — CID 146423634

IUPACtert-butyl 4-[[4-[[1-[3-[(1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-methoxy-2,2-dimethyl-3-oxopropoxy]methyl]triazol-1-yl]methyl]piperidine-1-carboxylate
SMILESCOC(=O)C(C)(C)C(OCc1cn(CC2CCN(C(=O)OC(C)(C)C)CC2)nn1)c1ccc(C)c(CN2CC(C)Oc3ccccc3S2(O)O)c1
InChIInChI=1S/C37H53N5O8S/c1-25-13-14-28(19-29(25)22-42-20-26(2)49-31-11-9-10-12-32(31)51(42,45)46)33(37(6,7)34(43)47-8)48-24-30-23-41(39-38-30)21-27-15-17-40(18-16-27)35(44)50-36(3,4)5/h9-14,19,23,26-27,33,45-46H,15-18,20-22,24H2,1-8H3
InChIKeyQIIQAVBGOZDUSY-UHFFFAOYSA-N
MW727.93 g/mol
LogP7.00
Rot. Bonds10

About tert-butyl 4-[[4-[[1-[3-[(1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-methoxy-2,2-dimethyl-3-oxopropoxy]methyl]triazol-1-yl]methyl]piperidine-1-carboxylate

tert-butyl 4-[[4-[[1-[3-[(1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-methoxy-2,2-dimethyl-3-oxopropoxy]methyl]triazol-1-yl]methyl]piperidine-1-carboxylate (PubChem CID 146423634) has the molecular formula C37H53N5O8S and a molecular weight of 727.93 g/mol. Its IUPAC name is tert-butyl 4-[[4-[[1-[3-[(1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-methoxy-2,2-dimethyl-3-oxopropoxy]methyl]triazol-1-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-[[1-[3-[(1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-methoxy-2,2-dimethyl-3-oxopropoxy]methyl]triazol-1-yl]methyl]piperidine-1-carboxylate
PubChem CID146423634
Molecular FormulaC37H53N5O8S
Molecular Weight727.93 g/mol
Exact Mass727.36
IUPAC Nametert-butyl 4-[[4-[[1-[3-[(1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-methoxy-2,2-dimethyl-3-oxopropoxy]methyl]triazol-1-yl]methyl]piperidine-1-carboxylate
SMILESCOC(=O)C(C)(C)C(OCc1cn(CC2CCN(C(=O)OC(C)(C)C)CC2)nn1)c1ccc(C)c(CN2CC(C)Oc3ccccc3S2(O)O)c1
InChIInChI=1S/C37H53N5O8S/c1-25-13-14-28(19-29(25)22-42-20-26(2)49-31-11-9-10-12-32(31)51(42,45)46)33(37(6,7)34(43)47-8)48-24-30-23-41(39-38-30)21-27-15-17-40(18-16-27)35(44)50-36(3,4)5/h9-14,19,23,26-27,33,45-46H,15-18,20-22,24H2,1-8H3
InChIKeyQIIQAVBGOZDUSY-UHFFFAOYSA-N
XLogP7.00
TPSA148.71 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500727.93
LogP ≤ 57.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze tert-butyl 4-[[4-[[1-[3-[(1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-methoxy-2,2-dimethyl-3-oxopropoxy]methyl]triazol-1-yl]methyl]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[[1-[3-[(1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-methoxy-2,2-dimethyl-3-oxopropoxy]methyl]triazol-1-yl]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-[[1-[3-[(1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-methoxy-2,2-dimethyl-3-oxopropoxy]methyl]triazol-1-yl]methyl]piperidine-1-carboxylate (CID 146423634) is tert-butyl 4-[[4-[[1-[3-[(1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-methoxy-2,2-dimethyl-3-oxopropoxy]methyl]triazol-1-yl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-[[1-[3-[(1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-methoxy-2,2-dimethyl-3-oxopropoxy]methyl]triazol-1-yl]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-[[1-[3-[(1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-methoxy-2,2-dimethyl-3-oxopropoxy]methyl]triazol-1-yl]methyl]piperidine-1-carboxylate is COC(=O)C(C)(C)C(OCc1cn(CC2CCN(C(=O)OC(C)(C)C)CC2)nn1)c1ccc(C)c(CN2CC(C)Oc3ccccc3S2(O)O)c1.
What is the InChIKey of tert-butyl 4-[[4-[[1-[3-[(1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-methoxy-2,2-dimethyl-3-oxopropoxy]methyl]triazol-1-yl]methyl]piperidine-1-carboxylate?
The InChIKey is QIIQAVBGOZDUSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H53N5O8S/c1-25-13-14-28(19-29(25)22-42-20-26(2)49-31-11-9-10-12-32(31)51(42,45)46)33(37(6,7)34(43)47-8)48-24-30-23-41(39-38-30)21-27-15-17-40(18-16-27)35(44)50-36(3,4)5/h9-14,19,23,26-27,33,45-46H,15-18,20-22,24H2,1-8H3.
What are the key properties of tert-butyl 4-[[4-[[1-[3-[(1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-methoxy-2,2-dimethyl-3-oxopropoxy]methyl]triazol-1-yl]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[4-[[1-[3-[(1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-methoxy-2,2-dimethyl-3-oxopropoxy]methyl]triazol-1-yl]methyl]piperidine-1-carboxylate has a molecular weight of 727.93 g/mol, XLogP of 7.00, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-[[1-[3-[(1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-methoxy-2,2-dimethyl-3-oxopropoxy]methyl]triazol-1-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 146423634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).