(1S,2R,3S,5S)-3-[5,6-dichloro-2-(cyclopropylamino)benzimidazol-1-yl]-5-(hydroxymethyl)cyclopentane-1,2-diol

C16H19Cl2N3O3 — CID 56623294

IUPAC(1S,2R,3S,5S)-3-[5,6-dichloro-2-(cyclopropylamino)benzimidazol-1-yl]-5-(hydroxymethyl)cyclopentane-1,2-diol
SMILESOC[C@@H]1C[C@H](n2c(NC3CC3)nc3cc(Cl)c(Cl)cc32)[C@@H](O)[C@H]1O
InChIInChI=1S/C16H19Cl2N3O3/c17-9-4-11-12(5-10(9)18)21(16(20-11)19-8-1-2-8)13-3-7(6-22)14(23)15(13)24/h4-5,7-8,13-15,22-24H,1-3,6H2,(H,19,20)/t7-,13-,14-,15+/m0/s1
InChIKeyRNCOPRLJXMBNJE-UJEQZQHSSA-N
MW372.25 g/mol
LogP2.19
Rot. Bonds4

About (1S,2R,3S,5S)-3-[5,6-dichloro-2-(cyclopropylamino)benzimidazol-1-yl]-5-(hydroxymethyl)cyclopentane-1,2-diol

(1S,2R,3S,5S)-3-[5,6-dichloro-2-(cyclopropylamino)benzimidazol-1-yl]-5-(hydroxymethyl)cyclopentane-1,2-diol (PubChem CID 56623294) has the molecular formula C16H19Cl2N3O3 and a molecular weight of 372.25 g/mol. Its IUPAC name is (1S,2R,3S,5S)-3-[5,6-dichloro-2-(cyclopropylamino)benzimidazol-1-yl]-5-(hydroxymethyl)cyclopentane-1,2-diol.

Molecular Properties

Compound Name(1S,2R,3S,5S)-3-[5,6-dichloro-2-(cyclopropylamino)benzimidazol-1-yl]-5-(hydroxymethyl)cyclopentane-1,2-diol
PubChem CID56623294
Molecular FormulaC16H19Cl2N3O3
Molecular Weight372.25 g/mol
Exact Mass371.08
IUPAC Name(1S,2R,3S,5S)-3-[5,6-dichloro-2-(cyclopropylamino)benzimidazol-1-yl]-5-(hydroxymethyl)cyclopentane-1,2-diol
SMILESOC[C@@H]1C[C@H](n2c(NC3CC3)nc3cc(Cl)c(Cl)cc32)[C@@H](O)[C@H]1O
InChIInChI=1S/C16H19Cl2N3O3/c17-9-4-11-12(5-10(9)18)21(16(20-11)19-8-1-2-8)13-3-7(6-22)14(23)15(13)24/h4-5,7-8,13-15,22-24H,1-3,6H2,(H,19,20)/t7-,13-,14-,15+/m0/s1
InChIKeyRNCOPRLJXMBNJE-UJEQZQHSSA-N
XLogP2.19
TPSA90.54 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.25
LogP ≤ 52.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,5S)-3-[5,6-dichloro-2-(cyclopropylamino)benzimidazol-1-yl]-5-(hydroxymethyl)cyclopentane-1,2-diol?
The IUPAC name of (1S,2R,3S,5S)-3-[5,6-dichloro-2-(cyclopropylamino)benzimidazol-1-yl]-5-(hydroxymethyl)cyclopentane-1,2-diol (CID 56623294) is (1S,2R,3S,5S)-3-[5,6-dichloro-2-(cyclopropylamino)benzimidazol-1-yl]-5-(hydroxymethyl)cyclopentane-1,2-diol.
What is the SMILES notation for (1S,2R,3S,5S)-3-[5,6-dichloro-2-(cyclopropylamino)benzimidazol-1-yl]-5-(hydroxymethyl)cyclopentane-1,2-diol?
The canonical SMILES for (1S,2R,3S,5S)-3-[5,6-dichloro-2-(cyclopropylamino)benzimidazol-1-yl]-5-(hydroxymethyl)cyclopentane-1,2-diol is OC[C@@H]1C[C@H](n2c(NC3CC3)nc3cc(Cl)c(Cl)cc32)[C@@H](O)[C@H]1O.
What is the InChIKey of (1S,2R,3S,5S)-3-[5,6-dichloro-2-(cyclopropylamino)benzimidazol-1-yl]-5-(hydroxymethyl)cyclopentane-1,2-diol?
The InChIKey is RNCOPRLJXMBNJE-UJEQZQHSSA-N. The full InChI is InChI=1S/C16H19Cl2N3O3/c17-9-4-11-12(5-10(9)18)21(16(20-11)19-8-1-2-8)13-3-7(6-22)14(23)15(13)24/h4-5,7-8,13-15,22-24H,1-3,6H2,(H,19,20)/t7-,13-,14-,15+/m0/s1.
What are the key properties of (1S,2R,3S,5S)-3-[5,6-dichloro-2-(cyclopropylamino)benzimidazol-1-yl]-5-(hydroxymethyl)cyclopentane-1,2-diol?
(1S,2R,3S,5S)-3-[5,6-dichloro-2-(cyclopropylamino)benzimidazol-1-yl]-5-(hydroxymethyl)cyclopentane-1,2-diol has a molecular weight of 372.25 g/mol, XLogP of 2.19, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,5S)-3-[5,6-dichloro-2-(cyclopropylamino)benzimidazol-1-yl]-5-(hydroxymethyl)cyclopentane-1,2-diol is sourced from PubChem (CID 56623294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).