N-[(1S,3R,4R)-3,4-dihydroxy-4-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]cyclohexyl]-N-methyl-2-propan-2-yl-3H-benzimidazole-5-carboxamide

C24H31N5O5 — CID 110163379

IUPACN-[(1S,3R,4R)-3,4-dihydroxy-4-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]cyclohexyl]-N-methyl-2-propan-2-yl-3H-benzimidazole-5-carboxamide
SMILESCc1cn(C[C@]2(O)CC[C@H](N(C)C(=O)c3ccc4nc(C(C)C)[nH]c4c3)C[C@H]2O)c(=O)[nH]c1=O
InChIInChI=1S/C24H31N5O5/c1-13(2)20-25-17-6-5-15(9-18(17)26-20)22(32)28(4)16-7-8-24(34,19(30)10-16)12-29-11-14(3)21(31)27-23(29)33/h5-6,9,11,13,16,19,30,34H,7-8,10,12H2,1-4H3,(H,25,26)(H,27,31,33)/t16-,19+,24+/m0/s1
InChIKeyZILVJSSDSGCAHS-LSRZYVKLSA-N
MW469.54 g/mol
LogP1.26
Rot. Bonds5

About N-[(1S,3R,4R)-3,4-dihydroxy-4-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]cyclohexyl]-N-methyl-2-propan-2-yl-3H-benzimidazole-5-carboxamide

N-[(1S,3R,4R)-3,4-dihydroxy-4-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]cyclohexyl]-N-methyl-2-propan-2-yl-3H-benzimidazole-5-carboxamide (PubChem CID 110163379) has the molecular formula C24H31N5O5 and a molecular weight of 469.54 g/mol. Its IUPAC name is N-[(1S,3R,4R)-3,4-dihydroxy-4-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]cyclohexyl]-N-methyl-2-propan-2-yl-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[(1S,3R,4R)-3,4-dihydroxy-4-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]cyclohexyl]-N-methyl-2-propan-2-yl-3H-benzimidazole-5-carboxamide
PubChem CID110163379
Molecular FormulaC24H31N5O5
Molecular Weight469.54 g/mol
Exact Mass469.23
IUPAC NameN-[(1S,3R,4R)-3,4-dihydroxy-4-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]cyclohexyl]-N-methyl-2-propan-2-yl-3H-benzimidazole-5-carboxamide
SMILESCc1cn(C[C@]2(O)CC[C@H](N(C)C(=O)c3ccc4nc(C(C)C)[nH]c4c3)C[C@H]2O)c(=O)[nH]c1=O
InChIInChI=1S/C24H31N5O5/c1-13(2)20-25-17-6-5-15(9-18(17)26-20)22(32)28(4)16-7-8-24(34,19(30)10-16)12-29-11-14(3)21(31)27-23(29)33/h5-6,9,11,13,16,19,30,34H,7-8,10,12H2,1-4H3,(H,25,26)(H,27,31,33)/t16-,19+,24+/m0/s1
InChIKeyZILVJSSDSGCAHS-LSRZYVKLSA-N
XLogP1.26
TPSA144.31 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.54
LogP ≤ 51.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze N-[(1S,3R,4R)-3,4-dihydroxy-4-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]cyclohexyl]-N-methyl-2-propan-2-yl-3H-benzimidazole-5-carboxamide with MolForge

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Related Compounds

2-[(2R,3R)-3-[(2S,5S,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-3-hydroxy-2-methylpropyl]-3H-benzimidazole-5-carboxylic acid
CID 73333515
N-[(2S,3R,4R,5R)-5-[[(2S,3S)-1-(1H-benzimidazol-2-ylmethylamino)-3-methyl-1-oxopentan-2-yl]carbamoyl]-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]benzamide
CID 10100580
2-(4-Hydroxycyclohexyl)-1-(2-hydroxyethyl)benzimidazole-5-carboxamide
CID 127050562
2-(4-Hydroxycyclohexyl)-1-[2-(methylamino)ethyl]benzimidazole-5-carboxamide
CID 127050565
N-ethyl-1-{(3S,4S)-1-[(1-hydroxycyclohexyl)methyl]-3-methylpiperidin-4-yl}-2-methyl-1H-benzimidazole-5-carboxamide
CID 166449492
N-benzyl-2-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-N-methyl-3H-benzimidazole-5-carboxamide
CID 46943782
N-(3-methoxypropyl)-2-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3H-benzimidazole-5-carboxamide
CID 49789979
N-(cyclohexylmethyl)-2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-benzimidazole-5-carboxamide
CID 49791019
N-[[3-(dimethylamino)phenyl]methyl]-2-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3H-benzimidazole-5-carboxamide
CID 49789465
N-[(2-methylphenyl)methyl]-2-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3H-benzimidazole-5-carboxamide
CID 49792838
2-(4-Hydroxycyclohexyl)-1-(3-hydroxypropyl)benzimidazole-5-carboxamide
CID 127050563
2-(4-hydroxycyclohexyl)-1-[(2R)-2-hydroxypropyl]benzimidazole-5-carboxamide
CID 127050564

Frequently Asked Questions

What is the IUPAC name of N-[(1S,3R,4R)-3,4-dihydroxy-4-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]cyclohexyl]-N-methyl-2-propan-2-yl-3H-benzimidazole-5-carboxamide?
The IUPAC name of N-[(1S,3R,4R)-3,4-dihydroxy-4-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]cyclohexyl]-N-methyl-2-propan-2-yl-3H-benzimidazole-5-carboxamide (CID 110163379) is N-[(1S,3R,4R)-3,4-dihydroxy-4-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]cyclohexyl]-N-methyl-2-propan-2-yl-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for N-[(1S,3R,4R)-3,4-dihydroxy-4-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]cyclohexyl]-N-methyl-2-propan-2-yl-3H-benzimidazole-5-carboxamide?
The canonical SMILES for N-[(1S,3R,4R)-3,4-dihydroxy-4-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]cyclohexyl]-N-methyl-2-propan-2-yl-3H-benzimidazole-5-carboxamide is Cc1cn(C[C@]2(O)CC[C@H](N(C)C(=O)c3ccc4nc(C(C)C)[nH]c4c3)C[C@H]2O)c(=O)[nH]c1=O.
What is the InChIKey of N-[(1S,3R,4R)-3,4-dihydroxy-4-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]cyclohexyl]-N-methyl-2-propan-2-yl-3H-benzimidazole-5-carboxamide?
The InChIKey is ZILVJSSDSGCAHS-LSRZYVKLSA-N. The full InChI is InChI=1S/C24H31N5O5/c1-13(2)20-25-17-6-5-15(9-18(17)26-20)22(32)28(4)16-7-8-24(34,19(30)10-16)12-29-11-14(3)21(31)27-23(29)33/h5-6,9,11,13,16,19,30,34H,7-8,10,12H2,1-4H3,(H,25,26)(H,27,31,33)/t16-,19+,24+/m0/s1.
What are the key properties of N-[(1S,3R,4R)-3,4-dihydroxy-4-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]cyclohexyl]-N-methyl-2-propan-2-yl-3H-benzimidazole-5-carboxamide?
N-[(1S,3R,4R)-3,4-dihydroxy-4-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]cyclohexyl]-N-methyl-2-propan-2-yl-3H-benzimidazole-5-carboxamide has a molecular weight of 469.54 g/mol, XLogP of 1.26, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,3R,4R)-3,4-dihydroxy-4-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]cyclohexyl]-N-methyl-2-propan-2-yl-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 110163379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).