tert-butyl 2-[[4-[2-[(5-carbamoyl-3-chloro-2-pyridinyl)-heptylamino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate

C26H39ClN4O3S2 — CID 59759337

IUPACtert-butyl 2-[[4-[2-[(5-carbamoyl-3-chloro-2-pyridinyl)-heptylamino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate
SMILESCCCCCCCN(CCc1csc(SC(C)(C)C(=O)OC(C)(C)C)n1)c1ncc(C(N)=O)cc1Cl
InChIInChI=1S/C26H39ClN4O3S2/c1-7-8-9-10-11-13-31(22-20(27)15-18(16-29-22)21(28)32)14-12-19-17-35-24(30-19)36-26(5,6)23(33)34-25(2,3)4/h15-17H,7-14H2,1-6H3,(H2,28,32)
InChIKeyWVWXEHZGSFAXLV-UHFFFAOYSA-N
MW555.21 g/mol
LogP6.52
Rot. Bonds14

About tert-butyl 2-[[4-[2-[(5-carbamoyl-3-chloro-2-pyridinyl)-heptylamino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate

tert-butyl 2-[[4-[2-[(5-carbamoyl-3-chloro-2-pyridinyl)-heptylamino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate (PubChem CID 59759337) has the molecular formula C26H39ClN4O3S2 and a molecular weight of 555.21 g/mol. Its IUPAC name is tert-butyl 2-[[4-[2-[(5-carbamoyl-3-chloro-2-pyridinyl)-heptylamino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate.

Molecular Properties

Compound Nametert-butyl 2-[[4-[2-[(5-carbamoyl-3-chloro-2-pyridinyl)-heptylamino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate
PubChem CID59759337
Molecular FormulaC26H39ClN4O3S2
Molecular Weight555.21 g/mol
Exact Mass554.22
IUPAC Nametert-butyl 2-[[4-[2-[(5-carbamoyl-3-chloro-2-pyridinyl)-heptylamino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate
SMILESCCCCCCCN(CCc1csc(SC(C)(C)C(=O)OC(C)(C)C)n1)c1ncc(C(N)=O)cc1Cl
InChIInChI=1S/C26H39ClN4O3S2/c1-7-8-9-10-11-13-31(22-20(27)15-18(16-29-22)21(28)32)14-12-19-17-35-24(30-19)36-26(5,6)23(33)34-25(2,3)4/h15-17H,7-14H2,1-6H3,(H2,28,32)
InChIKeyWVWXEHZGSFAXLV-UHFFFAOYSA-N
XLogP6.52
TPSA98.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.21
LogP ≤ 56.52
H-Bond Donors ≤ 51
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 2-[[4-[2-[(5-carbamoyl-3-chloro-2-pyridinyl)-heptylamino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate?
The IUPAC name of tert-butyl 2-[[4-[2-[(5-carbamoyl-3-chloro-2-pyridinyl)-heptylamino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate (CID 59759337) is tert-butyl 2-[[4-[2-[(5-carbamoyl-3-chloro-2-pyridinyl)-heptylamino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate.
What is the SMILES notation for tert-butyl 2-[[4-[2-[(5-carbamoyl-3-chloro-2-pyridinyl)-heptylamino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate?
The canonical SMILES for tert-butyl 2-[[4-[2-[(5-carbamoyl-3-chloro-2-pyridinyl)-heptylamino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate is CCCCCCCN(CCc1csc(SC(C)(C)C(=O)OC(C)(C)C)n1)c1ncc(C(N)=O)cc1Cl.
What is the InChIKey of tert-butyl 2-[[4-[2-[(5-carbamoyl-3-chloro-2-pyridinyl)-heptylamino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate?
The InChIKey is WVWXEHZGSFAXLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39ClN4O3S2/c1-7-8-9-10-11-13-31(22-20(27)15-18(16-29-22)21(28)32)14-12-19-17-35-24(30-19)36-26(5,6)23(33)34-25(2,3)4/h15-17H,7-14H2,1-6H3,(H2,28,32).
What are the key properties of tert-butyl 2-[[4-[2-[(5-carbamoyl-3-chloro-2-pyridinyl)-heptylamino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate?
tert-butyl 2-[[4-[2-[(5-carbamoyl-3-chloro-2-pyridinyl)-heptylamino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate has a molecular weight of 555.21 g/mol, XLogP of 6.52, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[4-[2-[(5-carbamoyl-3-chloro-2-pyridinyl)-heptylamino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate is sourced from PubChem (CID 59759337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).