tert-butyl N-[4-[3-[1,3-dimethyl-6-[(3-methylimidazol-4-yl)sulfonylamino]-2-oxobenzimidazol-5-yl]oxyphenoxy]butyl]carbamate

C28H36N6O7S — CID 140704387

IUPACtert-butyl N-[4-[3-[1,3-dimethyl-6-[(3-methylimidazol-4-yl)sulfonylamino]-2-oxobenzimidazol-5-yl]oxyphenoxy]butyl]carbamate
SMILESCn1cncc1S(=O)(=O)Nc1cc2c(cc1Oc1cccc(OCCCCNC(=O)OC(C)(C)C)c1)n(C)c(=O)n2C
InChIInChI=1S/C28H36N6O7S/c1-28(2,3)41-26(35)30-12-7-8-13-39-19-10-9-11-20(14-19)40-24-16-23-22(33(5)27(36)34(23)6)15-21(24)31-42(37,38)25-17-29-18-32(25)4/h9-11,14-18,31H,7-8,12-13H2,1-6H3,(H,30,35)
InChIKeyOAXNTRTYZURNAJ-UHFFFAOYSA-N
MW600.70 g/mol
LogP3.89
Rot. Bonds11

About tert-butyl N-[4-[3-[1,3-dimethyl-6-[(3-methylimidazol-4-yl)sulfonylamino]-2-oxobenzimidazol-5-yl]oxyphenoxy]butyl]carbamate

tert-butyl N-[4-[3-[1,3-dimethyl-6-[(3-methylimidazol-4-yl)sulfonylamino]-2-oxobenzimidazol-5-yl]oxyphenoxy]butyl]carbamate (PubChem CID 140704387) has the molecular formula C28H36N6O7S and a molecular weight of 600.70 g/mol. Its IUPAC name is tert-butyl N-[4-[3-[1,3-dimethyl-6-[(3-methylimidazol-4-yl)sulfonylamino]-2-oxobenzimidazol-5-yl]oxyphenoxy]butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[3-[1,3-dimethyl-6-[(3-methylimidazol-4-yl)sulfonylamino]-2-oxobenzimidazol-5-yl]oxyphenoxy]butyl]carbamate
PubChem CID140704387
Molecular FormulaC28H36N6O7S
Molecular Weight600.70 g/mol
Exact Mass600.24
IUPAC Nametert-butyl N-[4-[3-[1,3-dimethyl-6-[(3-methylimidazol-4-yl)sulfonylamino]-2-oxobenzimidazol-5-yl]oxyphenoxy]butyl]carbamate
SMILESCn1cncc1S(=O)(=O)Nc1cc2c(cc1Oc1cccc(OCCCCNC(=O)OC(C)(C)C)c1)n(C)c(=O)n2C
InChIInChI=1S/C28H36N6O7S/c1-28(2,3)41-26(35)30-12-7-8-13-39-19-10-9-11-20(14-19)40-24-16-23-22(33(5)27(36)34(23)6)15-21(24)31-42(37,38)25-17-29-18-32(25)4/h9-11,14-18,31H,7-8,12-13H2,1-6H3,(H,30,35)
InChIKeyOAXNTRTYZURNAJ-UHFFFAOYSA-N
XLogP3.89
TPSA147.71 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.70
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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-[4-[3-[1,3-dimethyl-6-[(3-methylimidazol-4-yl)sulfonylamino]-2-oxobenzimidazol-5-yl]oxyphenoxy]butyl]carbamate?
The IUPAC name of tert-butyl N-[4-[3-[1,3-dimethyl-6-[(3-methylimidazol-4-yl)sulfonylamino]-2-oxobenzimidazol-5-yl]oxyphenoxy]butyl]carbamate (CID 140704387) is tert-butyl N-[4-[3-[1,3-dimethyl-6-[(3-methylimidazol-4-yl)sulfonylamino]-2-oxobenzimidazol-5-yl]oxyphenoxy]butyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[3-[1,3-dimethyl-6-[(3-methylimidazol-4-yl)sulfonylamino]-2-oxobenzimidazol-5-yl]oxyphenoxy]butyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[3-[1,3-dimethyl-6-[(3-methylimidazol-4-yl)sulfonylamino]-2-oxobenzimidazol-5-yl]oxyphenoxy]butyl]carbamate is Cn1cncc1S(=O)(=O)Nc1cc2c(cc1Oc1cccc(OCCCCNC(=O)OC(C)(C)C)c1)n(C)c(=O)n2C.
What is the InChIKey of tert-butyl N-[4-[3-[1,3-dimethyl-6-[(3-methylimidazol-4-yl)sulfonylamino]-2-oxobenzimidazol-5-yl]oxyphenoxy]butyl]carbamate?
The InChIKey is OAXNTRTYZURNAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N6O7S/c1-28(2,3)41-26(35)30-12-7-8-13-39-19-10-9-11-20(14-19)40-24-16-23-22(33(5)27(36)34(23)6)15-21(24)31-42(37,38)25-17-29-18-32(25)4/h9-11,14-18,31H,7-8,12-13H2,1-6H3,(H,30,35).
What are the key properties of tert-butyl N-[4-[3-[1,3-dimethyl-6-[(3-methylimidazol-4-yl)sulfonylamino]-2-oxobenzimidazol-5-yl]oxyphenoxy]butyl]carbamate?
tert-butyl N-[4-[3-[1,3-dimethyl-6-[(3-methylimidazol-4-yl)sulfonylamino]-2-oxobenzimidazol-5-yl]oxyphenoxy]butyl]carbamate has a molecular weight of 600.70 g/mol, XLogP of 3.89, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[3-[1,3-dimethyl-6-[(3-methylimidazol-4-yl)sulfonylamino]-2-oxobenzimidazol-5-yl]oxyphenoxy]butyl]carbamate is sourced from PubChem (CID 140704387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).