cyclohexyl (2S)-2-[1-hydroxy-1-[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl]-3-oxoisoindol-2-yl]propanoate

C26H28N4O6 — CID 91455972

IUPACcyclohexyl (2S)-2-[1-hydroxy-1-[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl]-3-oxoisoindol-2-yl]propanoate
SMILESCOC(=O)Nc1nc2ccc(C3(O)c4ccccc4C(=O)N3[C@@H](C)C(=O)OC3CCCCC3)cc2[nH]1
InChIInChI=1S/C26H28N4O6/c1-15(23(32)36-17-8-4-3-5-9-17)30-22(31)18-10-6-7-11-19(18)26(30,34)16-12-13-20-21(14-16)28-24(27-20)29-25(33)35-2/h6-7,10-15,17,34H,3-5,8-9H2,1-2H3,(H2,27,28,29,33)/t15-,26?/m0/s1
InChIKeyMLSWKKYTSVUACC-DKJAIQOISA-N
MW492.53 g/mol
LogP3.65
Rot. Bonds5

About cyclohexyl (2S)-2-[1-hydroxy-1-[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl]-3-oxoisoindol-2-yl]propanoate

cyclohexyl (2S)-2-[1-hydroxy-1-[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl]-3-oxoisoindol-2-yl]propanoate (PubChem CID 91455972) has the molecular formula C26H28N4O6 and a molecular weight of 492.53 g/mol. Its IUPAC name is cyclohexyl (2S)-2-[1-hydroxy-1-[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl]-3-oxoisoindol-2-yl]propanoate.

Molecular Properties

Compound Namecyclohexyl (2S)-2-[1-hydroxy-1-[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl]-3-oxoisoindol-2-yl]propanoate
PubChem CID91455972
Molecular FormulaC26H28N4O6
Molecular Weight492.53 g/mol
Exact Mass492.20
IUPAC Namecyclohexyl (2S)-2-[1-hydroxy-1-[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl]-3-oxoisoindol-2-yl]propanoate
SMILESCOC(=O)Nc1nc2ccc(C3(O)c4ccccc4C(=O)N3[C@@H](C)C(=O)OC3CCCCC3)cc2[nH]1
InChIInChI=1S/C26H28N4O6/c1-15(23(32)36-17-8-4-3-5-9-17)30-22(31)18-10-6-7-11-19(18)26(30,34)16-12-13-20-21(14-16)28-24(27-20)29-25(33)35-2/h6-7,10-15,17,34H,3-5,8-9H2,1-2H3,(H2,27,28,29,33)/t15-,26?/m0/s1
InChIKeyMLSWKKYTSVUACC-DKJAIQOISA-N
XLogP3.65
TPSA133.85 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.53
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl (2S)-2-[1-hydroxy-1-[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl]-3-oxoisoindol-2-yl]propanoate?
The IUPAC name of cyclohexyl (2S)-2-[1-hydroxy-1-[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl]-3-oxoisoindol-2-yl]propanoate (CID 91455972) is cyclohexyl (2S)-2-[1-hydroxy-1-[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl]-3-oxoisoindol-2-yl]propanoate.
What is the SMILES notation for cyclohexyl (2S)-2-[1-hydroxy-1-[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl]-3-oxoisoindol-2-yl]propanoate?
The canonical SMILES for cyclohexyl (2S)-2-[1-hydroxy-1-[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl]-3-oxoisoindol-2-yl]propanoate is COC(=O)Nc1nc2ccc(C3(O)c4ccccc4C(=O)N3[C@@H](C)C(=O)OC3CCCCC3)cc2[nH]1.
What is the InChIKey of cyclohexyl (2S)-2-[1-hydroxy-1-[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl]-3-oxoisoindol-2-yl]propanoate?
The InChIKey is MLSWKKYTSVUACC-DKJAIQOISA-N. The full InChI is InChI=1S/C26H28N4O6/c1-15(23(32)36-17-8-4-3-5-9-17)30-22(31)18-10-6-7-11-19(18)26(30,34)16-12-13-20-21(14-16)28-24(27-20)29-25(33)35-2/h6-7,10-15,17,34H,3-5,8-9H2,1-2H3,(H2,27,28,29,33)/t15-,26?/m0/s1.
What are the key properties of cyclohexyl (2S)-2-[1-hydroxy-1-[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl]-3-oxoisoindol-2-yl]propanoate?
cyclohexyl (2S)-2-[1-hydroxy-1-[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl]-3-oxoisoindol-2-yl]propanoate has a molecular weight of 492.53 g/mol, XLogP of 3.65, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl (2S)-2-[1-hydroxy-1-[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl]-3-oxoisoindol-2-yl]propanoate is sourced from PubChem (CID 91455972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).