[2-[3-(2-oxopyrrolidin-1-yl)propylcarbamoylamino]-3H-benzimidazol-5-yl] 4-[3-(2-oxopyrrolidin-1-yl)propylamino]benzenesulfonate

C28H35N7O6S — CID 87767910

IUPAC[2-[3-(2-oxopyrrolidin-1-yl)propylcarbamoylamino]-3H-benzimidazol-5-yl] 4-[3-(2-oxopyrrolidin-1-yl)propylamino]benzenesulfonate
SMILESO=C(NCCCN1CCCC1=O)Nc1nc2ccc(OS(=O)(=O)c3ccc(NCCCN4CCCC4=O)cc3)cc2[nH]1
InChIInChI=1S/C28H35N7O6S/c36-25-5-1-15-34(25)17-3-13-29-20-7-10-22(11-8-20)42(39,40)41-21-9-12-23-24(19-21)32-27(31-23)33-28(38)30-14-4-18-35-16-2-6-26(35)37/h7-12,19,29H,1-6,13-18H2,(H3,30,31,32,33,38)
InChIKeyZMBKXRHDSLDXLU-UHFFFAOYSA-N
MW597.70 g/mol
LogP2.89
Rot. Bonds13

About [2-[3-(2-oxopyrrolidin-1-yl)propylcarbamoylamino]-3H-benzimidazol-5-yl] 4-[3-(2-oxopyrrolidin-1-yl)propylamino]benzenesulfonate

[2-[3-(2-oxopyrrolidin-1-yl)propylcarbamoylamino]-3H-benzimidazol-5-yl] 4-[3-(2-oxopyrrolidin-1-yl)propylamino]benzenesulfonate (PubChem CID 87767910) has the molecular formula C28H35N7O6S and a molecular weight of 597.70 g/mol. Its IUPAC name is [2-[3-(2-oxopyrrolidin-1-yl)propylcarbamoylamino]-3H-benzimidazol-5-yl] 4-[3-(2-oxopyrrolidin-1-yl)propylamino]benzenesulfonate.

Molecular Properties

Compound Name[2-[3-(2-oxopyrrolidin-1-yl)propylcarbamoylamino]-3H-benzimidazol-5-yl] 4-[3-(2-oxopyrrolidin-1-yl)propylamino]benzenesulfonate
PubChem CID87767910
Molecular FormulaC28H35N7O6S
Molecular Weight597.70 g/mol
Exact Mass597.24
IUPAC Name[2-[3-(2-oxopyrrolidin-1-yl)propylcarbamoylamino]-3H-benzimidazol-5-yl] 4-[3-(2-oxopyrrolidin-1-yl)propylamino]benzenesulfonate
SMILESO=C(NCCCN1CCCC1=O)Nc1nc2ccc(OS(=O)(=O)c3ccc(NCCCN4CCCC4=O)cc3)cc2[nH]1
InChIInChI=1S/C28H35N7O6S/c36-25-5-1-15-34(25)17-3-13-29-20-7-10-22(11-8-20)42(39,40)41-21-9-12-23-24(19-21)32-27(31-23)33-28(38)30-14-4-18-35-16-2-6-26(35)37/h7-12,19,29H,1-6,13-18H2,(H3,30,31,32,33,38)
InChIKeyZMBKXRHDSLDXLU-UHFFFAOYSA-N
XLogP2.89
TPSA165.83 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.70
LogP ≤ 52.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[2-(2-piperidin-1-ylethylcarbamoylamino)-3H-benzimidazol-5-yl] 4-(2-piperidin-1-ylethylamino)benzenesulfonate
CID 87767268
[2-(2-morpholin-4-ylethylcarbamoylamino)-3H-benzimidazol-5-yl] 4-(2-piperidin-1-ylethylamino)benzenesulfonate
CID 22146880
[2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-(2-pyrrolidin-1-ylethylamino)benzenesulfonate
CID 22146914
[2-(3-hydroxypropylcarbamoylamino)-3H-benzimidazol-5-yl] 4-[(4-methoxyphenyl)methylamino]benzenesulfonate
CID 87768684
[2-(2-morpholin-4-ylethylcarbamoylamino)-3H-benzimidazol-5-yl] 2,6-difluorobenzenesulfonate
CID 159644896
[6-[4-[2-(diethylamino)ethylamino]phenyl]sulfonyloxy-1H-benzimidazol-2-yl]carbamic acid
CID 141064838
1-(4-methoxyphenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea
CID 2215682
[2-[2-(4-benzylpiperazin-1-yl)ethylcarbamoylamino]-3H-benzimidazol-5-yl] 2,6-dichlorobenzenesulfonate
CID 87123409
[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl] 4-(propan-2-ylamino)benzenesulfonate
CID 12018856
[2-(cyclohexanecarbonylamino)-3H-benzimidazol-5-yl] 4-(cyclopentylamino)benzenesulfonate
CID 87767918
[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl] 4-(trifluoromethoxy)benzenesulfonate
CID 23570432
4-[2-[[6-(2,6-dichlorophenyl)sulfonyloxy-1H-benzimidazol-2-yl]carbamoylamino]ethyl]piperidine-1-carboxylic acid
CID 87123377

Frequently Asked Questions

What is the IUPAC name of [2-[3-(2-oxopyrrolidin-1-yl)propylcarbamoylamino]-3H-benzimidazol-5-yl] 4-[3-(2-oxopyrrolidin-1-yl)propylamino]benzenesulfonate?
The IUPAC name of [2-[3-(2-oxopyrrolidin-1-yl)propylcarbamoylamino]-3H-benzimidazol-5-yl] 4-[3-(2-oxopyrrolidin-1-yl)propylamino]benzenesulfonate (CID 87767910) is [2-[3-(2-oxopyrrolidin-1-yl)propylcarbamoylamino]-3H-benzimidazol-5-yl] 4-[3-(2-oxopyrrolidin-1-yl)propylamino]benzenesulfonate.
What is the SMILES notation for [2-[3-(2-oxopyrrolidin-1-yl)propylcarbamoylamino]-3H-benzimidazol-5-yl] 4-[3-(2-oxopyrrolidin-1-yl)propylamino]benzenesulfonate?
The canonical SMILES for [2-[3-(2-oxopyrrolidin-1-yl)propylcarbamoylamino]-3H-benzimidazol-5-yl] 4-[3-(2-oxopyrrolidin-1-yl)propylamino]benzenesulfonate is O=C(NCCCN1CCCC1=O)Nc1nc2ccc(OS(=O)(=O)c3ccc(NCCCN4CCCC4=O)cc3)cc2[nH]1.
What is the InChIKey of [2-[3-(2-oxopyrrolidin-1-yl)propylcarbamoylamino]-3H-benzimidazol-5-yl] 4-[3-(2-oxopyrrolidin-1-yl)propylamino]benzenesulfonate?
The InChIKey is ZMBKXRHDSLDXLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N7O6S/c36-25-5-1-15-34(25)17-3-13-29-20-7-10-22(11-8-20)42(39,40)41-21-9-12-23-24(19-21)32-27(31-23)33-28(38)30-14-4-18-35-16-2-6-26(35)37/h7-12,19,29H,1-6,13-18H2,(H3,30,31,32,33,38).
What are the key properties of [2-[3-(2-oxopyrrolidin-1-yl)propylcarbamoylamino]-3H-benzimidazol-5-yl] 4-[3-(2-oxopyrrolidin-1-yl)propylamino]benzenesulfonate?
[2-[3-(2-oxopyrrolidin-1-yl)propylcarbamoylamino]-3H-benzimidazol-5-yl] 4-[3-(2-oxopyrrolidin-1-yl)propylamino]benzenesulfonate has a molecular weight of 597.70 g/mol, XLogP of 2.89, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(2-oxopyrrolidin-1-yl)propylcarbamoylamino]-3H-benzimidazol-5-yl] 4-[3-(2-oxopyrrolidin-1-yl)propylamino]benzenesulfonate is sourced from PubChem (CID 87767910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).