tert-butyl N-[2-[[2-methoxy-5-[4-methyl-2-(pentanoylamino)-1,3-thiazol-5-yl]phenyl]sulfonylamino]ethyl]carbamate

C23H34N4O6S2 — CID 170945195

IUPACtert-butyl N-[2-[[2-methoxy-5-[4-methyl-2-(pentanoylamino)-1,3-thiazol-5-yl]phenyl]sulfonylamino]ethyl]carbamate
SMILESCCCCC(=O)Nc1nc(C)c(-c2ccc(OC)c(S(=O)(=O)NCCNC(=O)OC(C)(C)C)c2)s1
InChIInChI=1S/C23H34N4O6S2/c1-7-8-9-19(28)27-21-26-15(2)20(34-21)16-10-11-17(32-6)18(14-16)35(30,31)25-13-12-24-22(29)33-23(3,4)5/h10-11,14,25H,7-9,12-13H2,1-6H3,(H,24,29)(H,26,27,28)
InChIKeyMQQWNECSKBNWGH-UHFFFAOYSA-N
MW526.68 g/mol
LogP4.06
Rot. Bonds11

About tert-butyl N-[2-[[2-methoxy-5-[4-methyl-2-(pentanoylamino)-1,3-thiazol-5-yl]phenyl]sulfonylamino]ethyl]carbamate

tert-butyl N-[2-[[2-methoxy-5-[4-methyl-2-(pentanoylamino)-1,3-thiazol-5-yl]phenyl]sulfonylamino]ethyl]carbamate (PubChem CID 170945195) has the molecular formula C23H34N4O6S2 and a molecular weight of 526.68 g/mol. Its IUPAC name is tert-butyl N-[2-[[2-methoxy-5-[4-methyl-2-(pentanoylamino)-1,3-thiazol-5-yl]phenyl]sulfonylamino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[2-methoxy-5-[4-methyl-2-(pentanoylamino)-1,3-thiazol-5-yl]phenyl]sulfonylamino]ethyl]carbamate
PubChem CID170945195
Molecular FormulaC23H34N4O6S2
Molecular Weight526.68 g/mol
Exact Mass526.19
IUPAC Nametert-butyl N-[2-[[2-methoxy-5-[4-methyl-2-(pentanoylamino)-1,3-thiazol-5-yl]phenyl]sulfonylamino]ethyl]carbamate
SMILESCCCCC(=O)Nc1nc(C)c(-c2ccc(OC)c(S(=O)(=O)NCCNC(=O)OC(C)(C)C)c2)s1
InChIInChI=1S/C23H34N4O6S2/c1-7-8-9-19(28)27-21-26-15(2)20(34-21)16-10-11-17(32-6)18(14-16)35(30,31)25-13-12-24-22(29)33-23(3,4)5/h10-11,14,25H,7-9,12-13H2,1-6H3,(H,24,29)(H,26,27,28)
InChIKeyMQQWNECSKBNWGH-UHFFFAOYSA-N
XLogP4.06
TPSA135.72 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.68
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[2-methoxy-5-[4-methyl-2-(pentanoylamino)-1,3-thiazol-5-yl]phenyl]sulfonylamino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[2-methoxy-5-[4-methyl-2-(pentanoylamino)-1,3-thiazol-5-yl]phenyl]sulfonylamino]ethyl]carbamate (CID 170945195) is tert-butyl N-[2-[[2-methoxy-5-[4-methyl-2-(pentanoylamino)-1,3-thiazol-5-yl]phenyl]sulfonylamino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[2-methoxy-5-[4-methyl-2-(pentanoylamino)-1,3-thiazol-5-yl]phenyl]sulfonylamino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[2-methoxy-5-[4-methyl-2-(pentanoylamino)-1,3-thiazol-5-yl]phenyl]sulfonylamino]ethyl]carbamate is CCCCC(=O)Nc1nc(C)c(-c2ccc(OC)c(S(=O)(=O)NCCNC(=O)OC(C)(C)C)c2)s1.
What is the InChIKey of tert-butyl N-[2-[[2-methoxy-5-[4-methyl-2-(pentanoylamino)-1,3-thiazol-5-yl]phenyl]sulfonylamino]ethyl]carbamate?
The InChIKey is MQQWNECSKBNWGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O6S2/c1-7-8-9-19(28)27-21-26-15(2)20(34-21)16-10-11-17(32-6)18(14-16)35(30,31)25-13-12-24-22(29)33-23(3,4)5/h10-11,14,25H,7-9,12-13H2,1-6H3,(H,24,29)(H,26,27,28).
What are the key properties of tert-butyl N-[2-[[2-methoxy-5-[4-methyl-2-(pentanoylamino)-1,3-thiazol-5-yl]phenyl]sulfonylamino]ethyl]carbamate?
tert-butyl N-[2-[[2-methoxy-5-[4-methyl-2-(pentanoylamino)-1,3-thiazol-5-yl]phenyl]sulfonylamino]ethyl]carbamate has a molecular weight of 526.68 g/mol, XLogP of 4.06, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[2-methoxy-5-[4-methyl-2-(pentanoylamino)-1,3-thiazol-5-yl]phenyl]sulfonylamino]ethyl]carbamate is sourced from PubChem (CID 170945195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).