(2R)-N-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide

C46H49N5O7S — CID 6703466

IUPAC(2R)-N-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
SMILESCc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2cccc([C@H]3O[C@@H](CN4CCC(n5c(=O)[nH]c6ccccc65)CC4)C[C@@H](c4ccc(CO)cc4)O3)c2)cc1
InChIInChI=1S/C46H49N5O7S/c1-31-14-20-39(21-15-31)59(55,56)49-41(26-32-8-3-2-4-9-32)44(53)47-36-11-7-10-35(27-36)45-57-38(28-43(58-45)34-18-16-33(30-52)17-19-34)29-50-24-22-37(23-25-50)51-42-13-6-5-12-40(42)48-46(51)54/h2-21,27,37-38,41,43,45,49,52H,22-26,28-30H2,1H3,(H,47,53)(H,48,54)/t38-,41-,43+,45+/m1/s1
InChIKeyIQTRVYTUTYQTFN-RVTATQLLSA-N
MW815.99 g/mol
LogP6.54
Rot. Bonds13

About (2R)-N-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide

(2R)-N-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide (PubChem CID 6703466) has the molecular formula C46H49N5O7S and a molecular weight of 815.99 g/mol. Its IUPAC name is (2R)-N-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-N-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
PubChem CID6703466
Molecular FormulaC46H49N5O7S
Molecular Weight815.99 g/mol
Exact Mass815.34
IUPAC Name(2R)-N-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
SMILESCc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2cccc([C@H]3O[C@@H](CN4CCC(n5c(=O)[nH]c6ccccc65)CC4)C[C@@H](c4ccc(CO)cc4)O3)c2)cc1
InChIInChI=1S/C46H49N5O7S/c1-31-14-20-39(21-15-31)59(55,56)49-41(26-32-8-3-2-4-9-32)44(53)47-36-11-7-10-35(27-36)45-57-38(28-43(58-45)34-18-16-33(30-52)17-19-34)29-50-24-22-37(23-25-50)51-42-13-6-5-12-40(42)48-46(51)54/h2-21,27,37-38,41,43,45,49,52H,22-26,28-30H2,1H3,(H,47,53)(H,48,54)/t38-,41-,43+,45+/m1/s1
InChIKeyIQTRVYTUTYQTFN-RVTATQLLSA-N
XLogP6.54
TPSA154.99 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.99
LogP ≤ 56.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (2R)-N-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide with MolForge

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Related Compounds

methyl (2S)-2-[[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate
CID 6703474
(2R)-N-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 6701376
(2R)-N-[4-[(2S,4S,6R)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 6706425
N-[[3-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzenesulfonamide
CID 6703505
(2R)-N-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 6707328
N-(3-acetylphenyl)-3-[(4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]benzamide
CID 6680062
N'-hydroxy-N-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]pentanediamide
CID 6675495
(2R)-N-[3-[(4S,6R)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 6679935
(2R)-N-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 6695772
(2R)-N-[3-[(2S,4S,6R)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 6696762
3-[1-[[(2S,4S,6R)-2-(3-aminophenyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 6697960
3-[1-[[(4S,6R)-2-(3-aminophenyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 6680069

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide?
The IUPAC name of (2R)-N-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide (CID 6703466) is (2R)-N-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide.
What is the SMILES notation for (2R)-N-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide?
The canonical SMILES for (2R)-N-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide is Cc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2cccc([C@H]3O[C@@H](CN4CCC(n5c(=O)[nH]c6ccccc65)CC4)C[C@@H](c4ccc(CO)cc4)O3)c2)cc1.
What is the InChIKey of (2R)-N-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide?
The InChIKey is IQTRVYTUTYQTFN-RVTATQLLSA-N. The full InChI is InChI=1S/C46H49N5O7S/c1-31-14-20-39(21-15-31)59(55,56)49-41(26-32-8-3-2-4-9-32)44(53)47-36-11-7-10-35(27-36)45-57-38(28-43(58-45)34-18-16-33(30-52)17-19-34)29-50-24-22-37(23-25-50)51-42-13-6-5-12-40(42)48-46(51)54/h2-21,27,37-38,41,43,45,49,52H,22-26,28-30H2,1H3,(H,47,53)(H,48,54)/t38-,41-,43+,45+/m1/s1.
What are the key properties of (2R)-N-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide?
(2R)-N-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide has a molecular weight of 815.99 g/mol, XLogP of 6.54, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide is sourced from PubChem (CID 6703466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).