tert-butyl N-[5-[[2-[(5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]-3-(oxolan-3-yl)-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C40H54N6O7S — CID 164751137

IUPACtert-butyl N-[5-[[2-[(5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]-3-(oxolan-3-yl)-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESC[C@H]1CCC(c2ccc3sc(C4CCN(C)CC4)nc3c2)N(C(=O)C(=O)Nc2cnc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c(C3CCOC3)c2)C1
InChIInChI=1S/C40H54N6O7S/c1-24-9-11-31(26-10-12-32-30(19-26)43-35(54-32)25-13-16-44(8)17-14-25)45(22-24)36(48)34(47)42-28-20-29(27-15-18-51-23-27)33(41-21-28)46(37(49)52-39(2,3)4)38(50)53-40(5,6)7/h10,12,19-21,24-25,27,31H,9,11,13-18,22-23H2,1-8H3,(H,42,47)/t24-,27?,31?/m0/s1
InChIKeyLHFFWEOBSRBIGN-OABBIGCMSA-N
MW762.97 g/mol
LogP7.62
Rot. Bonds5

About tert-butyl N-[5-[[2-[(5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]-3-(oxolan-3-yl)-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[5-[[2-[(5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]-3-(oxolan-3-yl)-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 164751137) has the molecular formula C40H54N6O7S and a molecular weight of 762.97 g/mol. Its IUPAC name is tert-butyl N-[5-[[2-[(5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]-3-(oxolan-3-yl)-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[[2-[(5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]-3-(oxolan-3-yl)-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID164751137
Molecular FormulaC40H54N6O7S
Molecular Weight762.97 g/mol
Exact Mass762.38
IUPAC Nametert-butyl N-[5-[[2-[(5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]-3-(oxolan-3-yl)-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESC[C@H]1CCC(c2ccc3sc(C4CCN(C)CC4)nc3c2)N(C(=O)C(=O)Nc2cnc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c(C3CCOC3)c2)C1
InChIInChI=1S/C40H54N6O7S/c1-24-9-11-31(26-10-12-32-30(19-26)43-35(54-32)25-13-16-44(8)17-14-25)45(22-24)36(48)34(47)42-28-20-29(27-15-18-51-23-27)33(41-21-28)46(37(49)52-39(2,3)4)38(50)53-40(5,6)7/h10,12,19-21,24-25,27,31H,9,11,13-18,22-23H2,1-8H3,(H,42,47)/t24-,27?,31?/m0/s1
InChIKeyLHFFWEOBSRBIGN-OABBIGCMSA-N
XLogP7.62
TPSA143.50 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500762.97
LogP ≤ 57.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze tert-butyl N-[5-[[2-[(5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]-3-(oxolan-3-yl)-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[[2-[(5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]-3-(oxolan-3-yl)-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[5-[[2-[(5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]-3-(oxolan-3-yl)-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 164751137) is tert-butyl N-[5-[[2-[(5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]-3-(oxolan-3-yl)-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[[2-[(5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]-3-(oxolan-3-yl)-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[5-[[2-[(5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]-3-(oxolan-3-yl)-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is C[C@H]1CCC(c2ccc3sc(C4CCN(C)CC4)nc3c2)N(C(=O)C(=O)Nc2cnc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c(C3CCOC3)c2)C1.
What is the InChIKey of tert-butyl N-[5-[[2-[(5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]-3-(oxolan-3-yl)-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is LHFFWEOBSRBIGN-OABBIGCMSA-N. The full InChI is InChI=1S/C40H54N6O7S/c1-24-9-11-31(26-10-12-32-30(19-26)43-35(54-32)25-13-16-44(8)17-14-25)45(22-24)36(48)34(47)42-28-20-29(27-15-18-51-23-27)33(41-21-28)46(37(49)52-39(2,3)4)38(50)53-40(5,6)7/h10,12,19-21,24-25,27,31H,9,11,13-18,22-23H2,1-8H3,(H,42,47)/t24-,27?,31?/m0/s1.
What are the key properties of tert-butyl N-[5-[[2-[(5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]-3-(oxolan-3-yl)-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[5-[[2-[(5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]-3-(oxolan-3-yl)-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 762.97 g/mol, XLogP of 7.62, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[[2-[(5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]-3-(oxolan-3-yl)-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 164751137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).