but-2-ynyl N-[6-[1-hydroxy-3-oxo-2-[(1R)-1-phenylethyl]isoindol-1-yl]-1H-benzimidazol-2-yl]carbamate

C28H24N4O4 — CID 11496667

IUPACbut-2-ynyl N-[6-[1-hydroxy-3-oxo-2-[(1R)-1-phenylethyl]isoindol-1-yl]-1H-benzimidazol-2-yl]carbamate
SMILESCC#CCOC(=O)Nc1nc2ccc(C3(O)c4ccccc4C(=O)N3[C@H](C)c3ccccc3)cc2[nH]1
InChIInChI=1S/C28H24N4O4/c1-3-4-16-36-27(34)31-26-29-23-15-14-20(17-24(23)30-26)28(35)22-13-9-8-12-21(22)25(33)32(28)18(2)19-10-6-5-7-11-19/h5-15,17-18,35H,16H2,1-2H3,(H2,29,30,31,34)/t18-,28?/m1/s1
InChIKeyBSIUXAJVFNZHPD-KUFXBUICSA-N
MW480.52 g/mol
LogP4.55
Rot. Bonds5

About but-2-ynyl N-[6-[1-hydroxy-3-oxo-2-[(1R)-1-phenylethyl]isoindol-1-yl]-1H-benzimidazol-2-yl]carbamate

but-2-ynyl N-[6-[1-hydroxy-3-oxo-2-[(1R)-1-phenylethyl]isoindol-1-yl]-1H-benzimidazol-2-yl]carbamate (PubChem CID 11496667) has the molecular formula C28H24N4O4 and a molecular weight of 480.52 g/mol. Its IUPAC name is but-2-ynyl N-[6-[1-hydroxy-3-oxo-2-[(1R)-1-phenylethyl]isoindol-1-yl]-1H-benzimidazol-2-yl]carbamate.

Molecular Properties

Compound Namebut-2-ynyl N-[6-[1-hydroxy-3-oxo-2-[(1R)-1-phenylethyl]isoindol-1-yl]-1H-benzimidazol-2-yl]carbamate
PubChem CID11496667
Molecular FormulaC28H24N4O4
Molecular Weight480.52 g/mol
Exact Mass480.18
IUPAC Namebut-2-ynyl N-[6-[1-hydroxy-3-oxo-2-[(1R)-1-phenylethyl]isoindol-1-yl]-1H-benzimidazol-2-yl]carbamate
SMILESCC#CCOC(=O)Nc1nc2ccc(C3(O)c4ccccc4C(=O)N3[C@H](C)c3ccccc3)cc2[nH]1
InChIInChI=1S/C28H24N4O4/c1-3-4-16-36-27(34)31-26-29-23-15-14-20(17-24(23)30-26)28(35)22-13-9-8-12-21(22)25(33)32(28)18(2)19-10-6-5-7-11-19/h5-15,17-18,35H,16H2,1-2H3,(H2,29,30,31,34)/t18-,28?/m1/s1
InChIKeyBSIUXAJVFNZHPD-KUFXBUICSA-N
XLogP4.55
TPSA107.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.52
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of but-2-ynyl N-[6-[1-hydroxy-3-oxo-2-[(1R)-1-phenylethyl]isoindol-1-yl]-1H-benzimidazol-2-yl]carbamate?
The IUPAC name of but-2-ynyl N-[6-[1-hydroxy-3-oxo-2-[(1R)-1-phenylethyl]isoindol-1-yl]-1H-benzimidazol-2-yl]carbamate (CID 11496667) is but-2-ynyl N-[6-[1-hydroxy-3-oxo-2-[(1R)-1-phenylethyl]isoindol-1-yl]-1H-benzimidazol-2-yl]carbamate.
What is the SMILES notation for but-2-ynyl N-[6-[1-hydroxy-3-oxo-2-[(1R)-1-phenylethyl]isoindol-1-yl]-1H-benzimidazol-2-yl]carbamate?
The canonical SMILES for but-2-ynyl N-[6-[1-hydroxy-3-oxo-2-[(1R)-1-phenylethyl]isoindol-1-yl]-1H-benzimidazol-2-yl]carbamate is CC#CCOC(=O)Nc1nc2ccc(C3(O)c4ccccc4C(=O)N3[C@H](C)c3ccccc3)cc2[nH]1.
What is the InChIKey of but-2-ynyl N-[6-[1-hydroxy-3-oxo-2-[(1R)-1-phenylethyl]isoindol-1-yl]-1H-benzimidazol-2-yl]carbamate?
The InChIKey is BSIUXAJVFNZHPD-KUFXBUICSA-N. The full InChI is InChI=1S/C28H24N4O4/c1-3-4-16-36-27(34)31-26-29-23-15-14-20(17-24(23)30-26)28(35)22-13-9-8-12-21(22)25(33)32(28)18(2)19-10-6-5-7-11-19/h5-15,17-18,35H,16H2,1-2H3,(H2,29,30,31,34)/t18-,28?/m1/s1.
What are the key properties of but-2-ynyl N-[6-[1-hydroxy-3-oxo-2-[(1R)-1-phenylethyl]isoindol-1-yl]-1H-benzimidazol-2-yl]carbamate?
but-2-ynyl N-[6-[1-hydroxy-3-oxo-2-[(1R)-1-phenylethyl]isoindol-1-yl]-1H-benzimidazol-2-yl]carbamate has a molecular weight of 480.52 g/mol, XLogP of 4.55, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-ynyl N-[6-[1-hydroxy-3-oxo-2-[(1R)-1-phenylethyl]isoindol-1-yl]-1H-benzimidazol-2-yl]carbamate is sourced from PubChem (CID 11496667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).