tert-butyl N-[3-[5-amino-4-carbamoyl-2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]imidazol-1-yl]propyl]-N-propan-2-ylcarbamate

C22H30IN5O5S — CID 68652787

IUPACtert-butyl N-[3-[5-amino-4-carbamoyl-2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]imidazol-1-yl]propyl]-N-propan-2-ylcarbamate
SMILESCC(C)N(CCCn1c(Sc2cc3c(cc2I)OCO3)nc(C(N)=O)c1N)C(=O)OC(C)(C)C
InChIInChI=1S/C22H30IN5O5S/c1-12(2)27(21(30)33-22(3,4)5)7-6-8-28-18(24)17(19(25)29)26-20(28)34-16-10-15-14(9-13(16)23)31-11-32-15/h9-10,12H,6-8,11,24H2,1-5H3,(H2,25,29)
InChIKeyBOBJOWMRRPDWHU-UHFFFAOYSA-N
MW603.48 g/mol
LogP4.08
Rot. Bonds8

About tert-butyl N-[3-[5-amino-4-carbamoyl-2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]imidazol-1-yl]propyl]-N-propan-2-ylcarbamate

tert-butyl N-[3-[5-amino-4-carbamoyl-2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]imidazol-1-yl]propyl]-N-propan-2-ylcarbamate (PubChem CID 68652787) has the molecular formula C22H30IN5O5S and a molecular weight of 603.48 g/mol. Its IUPAC name is tert-butyl N-[3-[5-amino-4-carbamoyl-2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]imidazol-1-yl]propyl]-N-propan-2-ylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[5-amino-4-carbamoyl-2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]imidazol-1-yl]propyl]-N-propan-2-ylcarbamate
PubChem CID68652787
Molecular FormulaC22H30IN5O5S
Molecular Weight603.48 g/mol
Exact Mass603.10
IUPAC Nametert-butyl N-[3-[5-amino-4-carbamoyl-2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]imidazol-1-yl]propyl]-N-propan-2-ylcarbamate
SMILESCC(C)N(CCCn1c(Sc2cc3c(cc2I)OCO3)nc(C(N)=O)c1N)C(=O)OC(C)(C)C
InChIInChI=1S/C22H30IN5O5S/c1-12(2)27(21(30)33-22(3,4)5)7-6-8-28-18(24)17(19(25)29)26-20(28)34-16-10-15-14(9-13(16)23)31-11-32-15/h9-10,12H,6-8,11,24H2,1-5H3,(H2,25,29)
InChIKeyBOBJOWMRRPDWHU-UHFFFAOYSA-N
XLogP4.08
TPSA134.93 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.48
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

{3-[6-Amino-8-(6-iodo-benzo[1,3]dioxol-5-ylsulfanyl)-purin-9-yl]-propyl}-isopropyl-carbamic acid tert-butyl ester
CID 11606903
5-amino-2-(6-iodo-benzo[1,3]dioxol-5-ylsulfanyl)-1-(3-isopropylamino-propyl)-1H-imidazole-4-carboxamide
CID 25159562
5-amino-1-butyl-2-(6-iodo-benzo[1,3]dioxol-5-ylsulfanyl)-1H-imidazole-4-carboxamide
CID 25159563
5-acetamido-2-(benzo[d][1,3]dioxol-5-ylthio)-1-butyl-1H-imidazole-4-carboxamide
CID 25159564
5-amino-2-(benzo[d][1,3]dioxol-5-ylthio)-1-butyl-1H-imidazole-4-carboxamide
CID 25159565
5-Amino-1-(5-aminopentyl)-2-(1,3-benzodioxol-5-ylsulfanyl)imidazole-4-carboxamide
CID 25159567
5-Acetamido-1-butyl-2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]imidazole-4-carboxamide
CID 25159687
5-amino-1-(5-amino-pentyl)-2-(6-iodo-benzo[1,3]dioxol-5-ylsulfanyl)-1H-imidazole-4-carboxamide
CID 25159688
5-(cyclopropanecarbonyl-amino)-2-(6-iodo-benzo[1,3]dioxol-5-ylsulfanyl)-1-(3-isopropylamino-propyl)-1H-imidazole-4-carboxamide
CID 25159825
5-amino-2-[(6-ethoxy-1,3-benzodioxol-5-yl)thio]-1-methyl-1H-imidazole-4-carboxamide
CID 25159828
2-(5-iodobenzo[d][1,3]dioxol-6-ylthio)-1-methyl-5-(phenethylamino)-1H-imidazole-4-carboxamide
CID 25159953
5-Amino-1-methyl-2-[(6-propan-2-yl-1,3-benzodioxol-5-yl)sulfanyl]imidazole-4-carboxamide
CID 25159954

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[5-amino-4-carbamoyl-2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]imidazol-1-yl]propyl]-N-propan-2-ylcarbamate?
The IUPAC name of tert-butyl N-[3-[5-amino-4-carbamoyl-2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]imidazol-1-yl]propyl]-N-propan-2-ylcarbamate (CID 68652787) is tert-butyl N-[3-[5-amino-4-carbamoyl-2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]imidazol-1-yl]propyl]-N-propan-2-ylcarbamate.
What is the SMILES notation for tert-butyl N-[3-[5-amino-4-carbamoyl-2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]imidazol-1-yl]propyl]-N-propan-2-ylcarbamate?
The canonical SMILES for tert-butyl N-[3-[5-amino-4-carbamoyl-2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]imidazol-1-yl]propyl]-N-propan-2-ylcarbamate is CC(C)N(CCCn1c(Sc2cc3c(cc2I)OCO3)nc(C(N)=O)c1N)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-[5-amino-4-carbamoyl-2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]imidazol-1-yl]propyl]-N-propan-2-ylcarbamate?
The InChIKey is BOBJOWMRRPDWHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30IN5O5S/c1-12(2)27(21(30)33-22(3,4)5)7-6-8-28-18(24)17(19(25)29)26-20(28)34-16-10-15-14(9-13(16)23)31-11-32-15/h9-10,12H,6-8,11,24H2,1-5H3,(H2,25,29).
What are the key properties of tert-butyl N-[3-[5-amino-4-carbamoyl-2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]imidazol-1-yl]propyl]-N-propan-2-ylcarbamate?
tert-butyl N-[3-[5-amino-4-carbamoyl-2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]imidazol-1-yl]propyl]-N-propan-2-ylcarbamate has a molecular weight of 603.48 g/mol, XLogP of 4.08, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[5-amino-4-carbamoyl-2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]imidazol-1-yl]propyl]-N-propan-2-ylcarbamate is sourced from PubChem (CID 68652787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).