1-cyclohexyl-2-(furan-3-yl)-N-[(2S)-3-[(3Z,5E,8E)-5-hydroxy-2-methyl-2,7-dihydro-1H-azonin-8-yl]-1-[2-(1-methylpiperidin-2-yl)ethylamino]-1-oxopropan-2-yl]benzimidazole-5-carboxamide

C38H50N6O4 — CID 142106989

IUPAC1-cyclohexyl-2-(furan-3-yl)-N-[(2S)-3-[(3Z,5E,8E)-5-hydroxy-2-methyl-2,7-dihydro-1H-azonin-8-yl]-1-[2-(1-methylpiperidin-2-yl)ethylamino]-1-oxopropan-2-yl]benzimidazole-5-carboxamide
SMILESCC1/C=C\C(O)=C/C/C(C[C@H](NC(=O)c2ccc3c(c2)nc(-c2ccoc2)n3C2CCCCC2)C(=O)NCCC2CCCCN2C)=C\N1
InChIInChI=1S/C38H50N6O4/c1-26-11-14-32(45)15-12-27(24-40-26)22-34(38(47)39-19-17-30-8-6-7-20-43(30)2)42-37(46)28-13-16-35-33(23-28)41-36(29-18-21-48-25-29)44(35)31-9-4-3-5-10-31/h11,13-16,18,21,23-26,30-31,34,40,45H,3-10,12,17,19-20,22H2,1-2H3,(H,39,47)(H,42,46)/b14-11-,27-24+,32-15+/t26?,30?,34-/m0/s1
InChIKeyCOBRDGZRGVXJFI-LXUIRXBESA-N
MW654.86 g/mol
LogP6.54
Rot. Bonds10

About 1-cyclohexyl-2-(furan-3-yl)-N-[(2S)-3-[(3Z,5E,8E)-5-hydroxy-2-methyl-2,7-dihydro-1H-azonin-8-yl]-1-[2-(1-methylpiperidin-2-yl)ethylamino]-1-oxopropan-2-yl]benzimidazole-5-carboxamide

1-cyclohexyl-2-(furan-3-yl)-N-[(2S)-3-[(3Z,5E,8E)-5-hydroxy-2-methyl-2,7-dihydro-1H-azonin-8-yl]-1-[2-(1-methylpiperidin-2-yl)ethylamino]-1-oxopropan-2-yl]benzimidazole-5-carboxamide (PubChem CID 142106989) has the molecular formula C38H50N6O4 and a molecular weight of 654.86 g/mol. Its IUPAC name is 1-cyclohexyl-2-(furan-3-yl)-N-[(2S)-3-[(3Z,5E,8E)-5-hydroxy-2-methyl-2,7-dihydro-1H-azonin-8-yl]-1-[2-(1-methylpiperidin-2-yl)ethylamino]-1-oxopropan-2-yl]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name1-cyclohexyl-2-(furan-3-yl)-N-[(2S)-3-[(3Z,5E,8E)-5-hydroxy-2-methyl-2,7-dihydro-1H-azonin-8-yl]-1-[2-(1-methylpiperidin-2-yl)ethylamino]-1-oxopropan-2-yl]benzimidazole-5-carboxamide
PubChem CID142106989
Molecular FormulaC38H50N6O4
Molecular Weight654.86 g/mol
Exact Mass654.39
IUPAC Name1-cyclohexyl-2-(furan-3-yl)-N-[(2S)-3-[(3Z,5E,8E)-5-hydroxy-2-methyl-2,7-dihydro-1H-azonin-8-yl]-1-[2-(1-methylpiperidin-2-yl)ethylamino]-1-oxopropan-2-yl]benzimidazole-5-carboxamide
SMILESCC1/C=C\C(O)=C/C/C(C[C@H](NC(=O)c2ccc3c(c2)nc(-c2ccoc2)n3C2CCCCC2)C(=O)NCCC2CCCCN2C)=C\N1
InChIInChI=1S/C38H50N6O4/c1-26-11-14-32(45)15-12-27(24-40-26)22-34(38(47)39-19-17-30-8-6-7-20-43(30)2)42-37(46)28-13-16-35-33(23-28)41-36(29-18-21-48-25-29)44(35)31-9-4-3-5-10-31/h11,13-16,18,21,23-26,30-31,34,40,45H,3-10,12,17,19-20,22H2,1-2H3,(H,39,47)(H,42,46)/b14-11-,27-24+,32-15+/t26?,30?,34-/m0/s1
InChIKeyCOBRDGZRGVXJFI-LXUIRXBESA-N
XLogP6.54
TPSA124.66 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.86
LogP ≤ 56.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-2-(furan-3-yl)-N-[(2S)-3-[(3Z,5E,8E)-5-hydroxy-2-methyl-2,7-dihydro-1H-azonin-8-yl]-1-[2-(1-methylpiperidin-2-yl)ethylamino]-1-oxopropan-2-yl]benzimidazole-5-carboxamide?
The IUPAC name of 1-cyclohexyl-2-(furan-3-yl)-N-[(2S)-3-[(3Z,5E,8E)-5-hydroxy-2-methyl-2,7-dihydro-1H-azonin-8-yl]-1-[2-(1-methylpiperidin-2-yl)ethylamino]-1-oxopropan-2-yl]benzimidazole-5-carboxamide (CID 142106989) is 1-cyclohexyl-2-(furan-3-yl)-N-[(2S)-3-[(3Z,5E,8E)-5-hydroxy-2-methyl-2,7-dihydro-1H-azonin-8-yl]-1-[2-(1-methylpiperidin-2-yl)ethylamino]-1-oxopropan-2-yl]benzimidazole-5-carboxamide.
What is the SMILES notation for 1-cyclohexyl-2-(furan-3-yl)-N-[(2S)-3-[(3Z,5E,8E)-5-hydroxy-2-methyl-2,7-dihydro-1H-azonin-8-yl]-1-[2-(1-methylpiperidin-2-yl)ethylamino]-1-oxopropan-2-yl]benzimidazole-5-carboxamide?
The canonical SMILES for 1-cyclohexyl-2-(furan-3-yl)-N-[(2S)-3-[(3Z,5E,8E)-5-hydroxy-2-methyl-2,7-dihydro-1H-azonin-8-yl]-1-[2-(1-methylpiperidin-2-yl)ethylamino]-1-oxopropan-2-yl]benzimidazole-5-carboxamide is CC1/C=C\C(O)=C/C/C(C[C@H](NC(=O)c2ccc3c(c2)nc(-c2ccoc2)n3C2CCCCC2)C(=O)NCCC2CCCCN2C)=C\N1.
What is the InChIKey of 1-cyclohexyl-2-(furan-3-yl)-N-[(2S)-3-[(3Z,5E,8E)-5-hydroxy-2-methyl-2,7-dihydro-1H-azonin-8-yl]-1-[2-(1-methylpiperidin-2-yl)ethylamino]-1-oxopropan-2-yl]benzimidazole-5-carboxamide?
The InChIKey is COBRDGZRGVXJFI-LXUIRXBESA-N. The full InChI is InChI=1S/C38H50N6O4/c1-26-11-14-32(45)15-12-27(24-40-26)22-34(38(47)39-19-17-30-8-6-7-20-43(30)2)42-37(46)28-13-16-35-33(23-28)41-36(29-18-21-48-25-29)44(35)31-9-4-3-5-10-31/h11,13-16,18,21,23-26,30-31,34,40,45H,3-10,12,17,19-20,22H2,1-2H3,(H,39,47)(H,42,46)/b14-11-,27-24+,32-15+/t26?,30?,34-/m0/s1.
What are the key properties of 1-cyclohexyl-2-(furan-3-yl)-N-[(2S)-3-[(3Z,5E,8E)-5-hydroxy-2-methyl-2,7-dihydro-1H-azonin-8-yl]-1-[2-(1-methylpiperidin-2-yl)ethylamino]-1-oxopropan-2-yl]benzimidazole-5-carboxamide?
1-cyclohexyl-2-(furan-3-yl)-N-[(2S)-3-[(3Z,5E,8E)-5-hydroxy-2-methyl-2,7-dihydro-1H-azonin-8-yl]-1-[2-(1-methylpiperidin-2-yl)ethylamino]-1-oxopropan-2-yl]benzimidazole-5-carboxamide has a molecular weight of 654.86 g/mol, XLogP of 6.54, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-2-(furan-3-yl)-N-[(2S)-3-[(3Z,5E,8E)-5-hydroxy-2-methyl-2,7-dihydro-1H-azonin-8-yl]-1-[2-(1-methylpiperidin-2-yl)ethylamino]-1-oxopropan-2-yl]benzimidazole-5-carboxamide is sourced from PubChem (CID 142106989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).