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

C18H23Cl2N3O3 — CID 57177117

IUPAC(1S,2R,3S,5S)-3-[5,6-dichloro-2-(cyclopentylamino)benzimidazol-1-yl]-5-(hydroxymethyl)cyclopentane-1,2-diol
SMILESOC[C@@H]1C[C@H](n2c(NC3CCCC3)nc3cc(Cl)c(Cl)cc32)[C@@H](O)[C@H]1O
InChIInChI=1S/C18H23Cl2N3O3/c19-11-6-13-14(7-12(11)20)23(15-5-9(8-24)16(25)17(15)26)18(22-13)21-10-3-1-2-4-10/h6-7,9-10,15-17,24-26H,1-5,8H2,(H,21,22)/t9-,15-,16-,17+/m0/s1
InChIKeyODUVHBZLVYFODX-VHYHWGNDSA-N
MW400.31 g/mol
LogP2.97
Rot. Bonds4

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

(1S,2R,3S,5S)-3-[5,6-dichloro-2-(cyclopentylamino)benzimidazol-1-yl]-5-(hydroxymethyl)cyclopentane-1,2-diol (PubChem CID 57177117) has the molecular formula C18H23Cl2N3O3 and a molecular weight of 400.31 g/mol. Its IUPAC name is (1S,2R,3S,5S)-3-[5,6-dichloro-2-(cyclopentylamino)benzimidazol-1-yl]-5-(hydroxymethyl)cyclopentane-1,2-diol.

Molecular Properties

Compound Name(1S,2R,3S,5S)-3-[5,6-dichloro-2-(cyclopentylamino)benzimidazol-1-yl]-5-(hydroxymethyl)cyclopentane-1,2-diol
PubChem CID57177117
Molecular FormulaC18H23Cl2N3O3
Molecular Weight400.31 g/mol
Exact Mass399.11
IUPAC Name(1S,2R,3S,5S)-3-[5,6-dichloro-2-(cyclopentylamino)benzimidazol-1-yl]-5-(hydroxymethyl)cyclopentane-1,2-diol
SMILESOC[C@@H]1C[C@H](n2c(NC3CCCC3)nc3cc(Cl)c(Cl)cc32)[C@@H](O)[C@H]1O
InChIInChI=1S/C18H23Cl2N3O3/c19-11-6-13-14(7-12(11)20)23(15-5-9(8-24)16(25)17(15)26)18(22-13)21-10-3-1-2-4-10/h6-7,9-10,15-17,24-26H,1-5,8H2,(H,21,22)/t9-,15-,16-,17+/m0/s1
InChIKeyODUVHBZLVYFODX-VHYHWGNDSA-N
XLogP2.97
TPSA90.54 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.31
LogP ≤ 52.97
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-(cyclopentylamino)benzimidazol-1-yl]-5-(hydroxymethyl)cyclopentane-1,2-diol?
The IUPAC name of (1S,2R,3S,5S)-3-[5,6-dichloro-2-(cyclopentylamino)benzimidazol-1-yl]-5-(hydroxymethyl)cyclopentane-1,2-diol (CID 57177117) is (1S,2R,3S,5S)-3-[5,6-dichloro-2-(cyclopentylamino)benzimidazol-1-yl]-5-(hydroxymethyl)cyclopentane-1,2-diol.
What is the SMILES notation for (1S,2R,3S,5S)-3-[5,6-dichloro-2-(cyclopentylamino)benzimidazol-1-yl]-5-(hydroxymethyl)cyclopentane-1,2-diol?
The canonical SMILES for (1S,2R,3S,5S)-3-[5,6-dichloro-2-(cyclopentylamino)benzimidazol-1-yl]-5-(hydroxymethyl)cyclopentane-1,2-diol is OC[C@@H]1C[C@H](n2c(NC3CCCC3)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-(cyclopentylamino)benzimidazol-1-yl]-5-(hydroxymethyl)cyclopentane-1,2-diol?
The InChIKey is ODUVHBZLVYFODX-VHYHWGNDSA-N. The full InChI is InChI=1S/C18H23Cl2N3O3/c19-11-6-13-14(7-12(11)20)23(15-5-9(8-24)16(25)17(15)26)18(22-13)21-10-3-1-2-4-10/h6-7,9-10,15-17,24-26H,1-5,8H2,(H,21,22)/t9-,15-,16-,17+/m0/s1.
What are the key properties of (1S,2R,3S,5S)-3-[5,6-dichloro-2-(cyclopentylamino)benzimidazol-1-yl]-5-(hydroxymethyl)cyclopentane-1,2-diol?
(1S,2R,3S,5S)-3-[5,6-dichloro-2-(cyclopentylamino)benzimidazol-1-yl]-5-(hydroxymethyl)cyclopentane-1,2-diol has a molecular weight of 400.31 g/mol, XLogP of 2.97, 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-(cyclopentylamino)benzimidazol-1-yl]-5-(hydroxymethyl)cyclopentane-1,2-diol is sourced from PubChem (CID 57177117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).