3-hydroxy-N-[(1R,2S)-2-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]carbamoyl]cyclohexyl]benzamide

C20H28N2O7 — CID 54672553

IUPAC3-hydroxy-N-[(1R,2S)-2-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]carbamoyl]cyclohexyl]benzamide
SMILESC[C@@H]1O[C@@H](NC(=O)[C@H]2CCCC[C@H]2NC(=O)c2cccc(O)c2)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C20H28N2O7/c1-10-15(24)16(25)17(26)20(29-10)22-19(28)13-7-2-3-8-14(13)21-18(27)11-5-4-6-12(23)9-11/h4-6,9-10,13-17,20,23-26H,2-3,7-8H2,1H3,(H,21,27)(H,22,28)/t10-,13-,14+,15+,16+,17-,20+/m0/s1
InChIKeyIIZASLVXCWZYRC-USRXEHHQSA-N
MW408.45 g/mol
LogP-0.38
Rot. Bonds4

About 3-hydroxy-N-[(1R,2S)-2-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]carbamoyl]cyclohexyl]benzamide

3-hydroxy-N-[(1R,2S)-2-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]carbamoyl]cyclohexyl]benzamide (PubChem CID 54672553) has the molecular formula C20H28N2O7 and a molecular weight of 408.45 g/mol. Its IUPAC name is 3-hydroxy-N-[(1R,2S)-2-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]carbamoyl]cyclohexyl]benzamide.

Molecular Properties

Compound Name3-hydroxy-N-[(1R,2S)-2-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]carbamoyl]cyclohexyl]benzamide
PubChem CID54672553
Molecular FormulaC20H28N2O7
Molecular Weight408.45 g/mol
Exact Mass408.19
IUPAC Name3-hydroxy-N-[(1R,2S)-2-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]carbamoyl]cyclohexyl]benzamide
SMILESC[C@@H]1O[C@@H](NC(=O)[C@H]2CCCC[C@H]2NC(=O)c2cccc(O)c2)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C20H28N2O7/c1-10-15(24)16(25)17(26)20(29-10)22-19(28)13-7-2-3-8-14(13)21-18(27)11-5-4-6-12(23)9-11/h4-6,9-10,13-17,20,23-26H,2-3,7-8H2,1H3,(H,21,27)(H,22,28)/t10-,13-,14+,15+,16+,17-,20+/m0/s1
InChIKeyIIZASLVXCWZYRC-USRXEHHQSA-N
XLogP-0.38
TPSA148.35 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.45
LogP ≤ 5-0.38
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze 3-hydroxy-N-[(1R,2S)-2-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]carbamoyl]cyclohexyl]benzamide with MolForge

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Related Compounds

3-hydroxy-N-(2-hydroxycycloheptyl)benzamide
CID 113394806
N-(2-bromocyclohexyl)-3-hydroxybenzamide
CID 114311869
2-[(3-methylbenzoyl)amino]cyclohexane-1-carboxylic acid
CID 64812501
4-[(3-hydroxybenzoyl)amino]oxolane-3-carboxylic acid
CID 66223322
N-[2-(bromomethyl)cyclohexyl]-3-hydroxybenzamide
CID 106367295
2-[(3-carbamoylbenzoyl)amino]cyclohexane-1-carboxylic acid
CID 64814585
2-[(3-iodobenzoyl)amino]cyclohexane-1-carboxylic acid
CID 64813119
3-methyl-N-[(1R,2R)-2-[(3-methylbenzoyl)amino]cyclohexyl]benzamide
CID 1011123
2-[[3-(dimethylamino)benzoyl]amino]cyclopentane-1-carboxylic acid
CID 64814509
trans-(1S,2S)-2-[[3-(3-methoxypropoxy)benzoyl]amino]cyclohexane-1-carboxylic acid
CID 97324364
2-benzamidocyclopentane-1-carboxylic acid
CID 64812220
2-[(3-nitrobenzoyl)amino]cyclohexane-1-carboxylic acid
CID 64813950

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-N-[(1R,2S)-2-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]carbamoyl]cyclohexyl]benzamide?
The IUPAC name of 3-hydroxy-N-[(1R,2S)-2-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]carbamoyl]cyclohexyl]benzamide (CID 54672553) is 3-hydroxy-N-[(1R,2S)-2-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]carbamoyl]cyclohexyl]benzamide.
What is the SMILES notation for 3-hydroxy-N-[(1R,2S)-2-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]carbamoyl]cyclohexyl]benzamide?
The canonical SMILES for 3-hydroxy-N-[(1R,2S)-2-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]carbamoyl]cyclohexyl]benzamide is C[C@@H]1O[C@@H](NC(=O)[C@H]2CCCC[C@H]2NC(=O)c2cccc(O)c2)[C@@H](O)[C@H](O)[C@@H]1O.
What is the InChIKey of 3-hydroxy-N-[(1R,2S)-2-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]carbamoyl]cyclohexyl]benzamide?
The InChIKey is IIZASLVXCWZYRC-USRXEHHQSA-N. The full InChI is InChI=1S/C20H28N2O7/c1-10-15(24)16(25)17(26)20(29-10)22-19(28)13-7-2-3-8-14(13)21-18(27)11-5-4-6-12(23)9-11/h4-6,9-10,13-17,20,23-26H,2-3,7-8H2,1H3,(H,21,27)(H,22,28)/t10-,13-,14+,15+,16+,17-,20+/m0/s1.
What are the key properties of 3-hydroxy-N-[(1R,2S)-2-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]carbamoyl]cyclohexyl]benzamide?
3-hydroxy-N-[(1R,2S)-2-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]carbamoyl]cyclohexyl]benzamide has a molecular weight of 408.45 g/mol, XLogP of -0.38, 4 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-N-[(1R,2S)-2-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]carbamoyl]cyclohexyl]benzamide is sourced from PubChem (CID 54672553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).