[4-[(2S)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-oxobutyl]phenyl]azanide;tungsten

C28H29N4O3W- — CID 59124062

IUPAC[4-[(2S)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-oxobutyl]phenyl]azanide;tungsten
SMILESCC(=O)[C@H](Cc1ccc([NH-])cc1)NC(=O)c1ccc2c(c1)nc(-c1ccoc1)n2C1CCCCC1.[W]
InChIInChI=1S/C28H29N4O3.W/c1-18(33)24(15-19-7-10-22(29)11-8-19)31-28(34)20-9-12-26-25(16-20)30-27(21-13-14-35-17-21)32(26)23-5-3-2-4-6-23;/h7-14,16-17,23-24,29H,2-6,15H2,1H3,(H,31,34);/q-1;/t24-;/m0./s1
InChIKeyWXRZGEYKNRPJGE-JIDHJSLPSA-N
MW653.41 g/mol
LogP6.41
Rot. Bonds7

About [4-[(2S)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-oxobutyl]phenyl]azanide;tungsten

[4-[(2S)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-oxobutyl]phenyl]azanide;tungsten (PubChem CID 59124062) has the molecular formula C28H29N4O3W- and a molecular weight of 653.41 g/mol. Its IUPAC name is [4-[(2S)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-oxobutyl]phenyl]azanide;tungsten.

Molecular Properties

Compound Name[4-[(2S)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-oxobutyl]phenyl]azanide;tungsten
PubChem CID59124062
Molecular FormulaC28H29N4O3W-
Molecular Weight653.41 g/mol
Exact Mass653.18
IUPAC Name[4-[(2S)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-oxobutyl]phenyl]azanide;tungsten
SMILESCC(=O)[C@H](Cc1ccc([NH-])cc1)NC(=O)c1ccc2c(c1)nc(-c1ccoc1)n2C1CCCCC1.[W]
InChIInChI=1S/C28H29N4O3.W/c1-18(33)24(15-19-7-10-22(29)11-8-19)31-28(34)20-9-12-26-25(16-20)30-27(21-13-14-35-17-21)32(26)23-5-3-2-4-6-23;/h7-14,16-17,23-24,29H,2-6,15H2,1H3,(H,31,34);/q-1;/t24-;/m0./s1
InChIKeyWXRZGEYKNRPJGE-JIDHJSLPSA-N
XLogP6.41
TPSA100.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.41
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-oxobutyl]phenyl]azanide;tungsten?
The IUPAC name of [4-[(2S)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-oxobutyl]phenyl]azanide;tungsten (CID 59124062) is [4-[(2S)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-oxobutyl]phenyl]azanide;tungsten.
What is the SMILES notation for [4-[(2S)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-oxobutyl]phenyl]azanide;tungsten?
The canonical SMILES for [4-[(2S)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-oxobutyl]phenyl]azanide;tungsten is CC(=O)[C@H](Cc1ccc([NH-])cc1)NC(=O)c1ccc2c(c1)nc(-c1ccoc1)n2C1CCCCC1.[W].
What is the InChIKey of [4-[(2S)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-oxobutyl]phenyl]azanide;tungsten?
The InChIKey is WXRZGEYKNRPJGE-JIDHJSLPSA-N. The full InChI is InChI=1S/C28H29N4O3.W/c1-18(33)24(15-19-7-10-22(29)11-8-19)31-28(34)20-9-12-26-25(16-20)30-27(21-13-14-35-17-21)32(26)23-5-3-2-4-6-23;/h7-14,16-17,23-24,29H,2-6,15H2,1H3,(H,31,34);/q-1;/t24-;/m0./s1.
What are the key properties of [4-[(2S)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-oxobutyl]phenyl]azanide;tungsten?
[4-[(2S)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-oxobutyl]phenyl]azanide;tungsten has a molecular weight of 653.41 g/mol, XLogP of 6.41, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-oxobutyl]phenyl]azanide;tungsten is sourced from PubChem (CID 59124062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).