N-[(2S,3R,4S,5S)-4-hydroxy-2,5-bis(hydroxymethyl)-6,6-dimethyloxan-3-yl]-4-[[4-[[(2S,3R,4S,5S)-4-hydroxy-2,5-bis(hydroxymethyl)-6,6-dimethyloxan-3-yl]carbamoyl]phenyl]diazenyl]benzamide

C32H44N4O10 — CID 122366029

IUPACN-[(2S,3R,4S,5S)-4-hydroxy-2,5-bis(hydroxymethyl)-6,6-dimethyloxan-3-yl]-4-[[4-[[(2S,3R,4S,5S)-4-hydroxy-2,5-bis(hydroxymethyl)-6,6-dimethyloxan-3-yl]carbamoyl]phenyl]diazenyl]benzamide
SMILESCC1(C)O[C@H](CO)[C@H](NC(=O)c2ccc(/N=N/c3ccc(C(=O)N[C@@H]4[C@@H](O)[C@H](CO)C(C)(C)O[C@@H]4CO)cc3)cc2)[C@@H](O)[C@@H]1CO
InChIInChI=1S/C32H44N4O10/c1-31(2)21(13-37)27(41)25(23(15-39)45-31)33-29(43)17-5-9-19(10-6-17)35-36-20-11-7-18(8-12-20)30(44)34-26-24(16-40)46-32(3,4)22(14-38)28(26)42/h5-12,21-28,37-42H,13-16H2,1-4H3,(H,33,43)(H,34,44)/b36-35+/t21-,22-,23+,24+,25-,26-,27-,28-/m0/s1
InChIKeyIIRVVQVTMXCNFU-XGLFZRHFSA-N
MW644.72 g/mol
LogP0.58
Rot. Bonds10

About N-[(2S,3R,4S,5S)-4-hydroxy-2,5-bis(hydroxymethyl)-6,6-dimethyloxan-3-yl]-4-[[4-[[(2S,3R,4S,5S)-4-hydroxy-2,5-bis(hydroxymethyl)-6,6-dimethyloxan-3-yl]carbamoyl]phenyl]diazenyl]benzamide

N-[(2S,3R,4S,5S)-4-hydroxy-2,5-bis(hydroxymethyl)-6,6-dimethyloxan-3-yl]-4-[[4-[[(2S,3R,4S,5S)-4-hydroxy-2,5-bis(hydroxymethyl)-6,6-dimethyloxan-3-yl]carbamoyl]phenyl]diazenyl]benzamide (PubChem CID 122366029) has the molecular formula C32H44N4O10 and a molecular weight of 644.72 g/mol. Its IUPAC name is N-[(2S,3R,4S,5S)-4-hydroxy-2,5-bis(hydroxymethyl)-6,6-dimethyloxan-3-yl]-4-[[4-[[(2S,3R,4S,5S)-4-hydroxy-2,5-bis(hydroxymethyl)-6,6-dimethyloxan-3-yl]carbamoyl]phenyl]diazenyl]benzamide.

Molecular Properties

Compound NameN-[(2S,3R,4S,5S)-4-hydroxy-2,5-bis(hydroxymethyl)-6,6-dimethyloxan-3-yl]-4-[[4-[[(2S,3R,4S,5S)-4-hydroxy-2,5-bis(hydroxymethyl)-6,6-dimethyloxan-3-yl]carbamoyl]phenyl]diazenyl]benzamide
PubChem CID122366029
Molecular FormulaC32H44N4O10
Molecular Weight644.72 g/mol
Exact Mass644.31
IUPAC NameN-[(2S,3R,4S,5S)-4-hydroxy-2,5-bis(hydroxymethyl)-6,6-dimethyloxan-3-yl]-4-[[4-[[(2S,3R,4S,5S)-4-hydroxy-2,5-bis(hydroxymethyl)-6,6-dimethyloxan-3-yl]carbamoyl]phenyl]diazenyl]benzamide
SMILESCC1(C)O[C@H](CO)[C@H](NC(=O)c2ccc(/N=N/c3ccc(C(=O)N[C@@H]4[C@@H](O)[C@H](CO)C(C)(C)O[C@@H]4CO)cc3)cc2)[C@@H](O)[C@@H]1CO
InChIInChI=1S/C32H44N4O10/c1-31(2)21(13-37)27(41)25(23(15-39)45-31)33-29(43)17-5-9-19(10-6-17)35-36-20-11-7-18(8-12-20)30(44)34-26-24(16-40)46-32(3,4)22(14-38)28(26)42/h5-12,21-28,37-42H,13-16H2,1-4H3,(H,33,43)(H,34,44)/b36-35+/t21-,22-,23+,24+,25-,26-,27-,28-/m0/s1
InChIKeyIIRVVQVTMXCNFU-XGLFZRHFSA-N
XLogP0.58
TPSA222.76 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500644.72
LogP ≤ 50.58
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze N-[(2S,3R,4S,5S)-4-hydroxy-2,5-bis(hydroxymethyl)-6,6-dimethyloxan-3-yl]-4-[[4-[[(2S,3R,4S,5S)-4-hydroxy-2,5-bis(hydroxymethyl)-6,6-dimethyloxan-3-yl]carbamoyl]phenyl]diazenyl]benzamide with MolForge

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Related Compounds

4-[3,5-bis[4-[[(2S,3R,4S,5S)-4-hydroxy-2,5-bis(hydroxymethyl)-6,6-dimethyloxan-3-yl]carbamoyl]phenyl]phenyl]-N-[(2S,3R,4S,5S)-4-hydroxy-2,5-bis(hydroxymethyl)-6,6-dimethyloxan-3-yl]benzamide
CID 122366037
4-tert-butyl-N-[(5R,6R)-2-[(3R,4S,5R,6S)-4-[(4-tert-butylbenzoyl)amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]benzamide
CID 11563783
N-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methyl]-4-[[4-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylcarbamoyl]phenyl]diazenyl]benzamide
CID 122227707
4-iodo-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide;4-methyl-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide
CID 161428676
N-[(2R,3R,4R,5R,6R)-5-benzamido-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]benzamide
CID 54063653
N-[(2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5R,6R)-4-benzamido-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]benzamide
CID 11592187
N-[(2R,3R,4R,5S,6R)-2-acetyl-2-bromo-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide
CID 67706697
(5S)-6-(hydroxymethyl)-2,2-dimethyloxane-3,4,5-triol
CID 163493374
N-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzamide
CID 101008642
4-(bromomethyl)-N-(3,3,5,5-tetramethylcyclohexyl)benzamide
CID 102852021
4-[2-(4-methylphenyl)ethenyl]-N-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzamide
CID 123190401
N-[(3R,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methylsulfanyloxan-4-yl]naphthalene-2-carboxamide
CID 71171534

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R,4S,5S)-4-hydroxy-2,5-bis(hydroxymethyl)-6,6-dimethyloxan-3-yl]-4-[[4-[[(2S,3R,4S,5S)-4-hydroxy-2,5-bis(hydroxymethyl)-6,6-dimethyloxan-3-yl]carbamoyl]phenyl]diazenyl]benzamide?
The IUPAC name of N-[(2S,3R,4S,5S)-4-hydroxy-2,5-bis(hydroxymethyl)-6,6-dimethyloxan-3-yl]-4-[[4-[[(2S,3R,4S,5S)-4-hydroxy-2,5-bis(hydroxymethyl)-6,6-dimethyloxan-3-yl]carbamoyl]phenyl]diazenyl]benzamide (CID 122366029) is N-[(2S,3R,4S,5S)-4-hydroxy-2,5-bis(hydroxymethyl)-6,6-dimethyloxan-3-yl]-4-[[4-[[(2S,3R,4S,5S)-4-hydroxy-2,5-bis(hydroxymethyl)-6,6-dimethyloxan-3-yl]carbamoyl]phenyl]diazenyl]benzamide.
What is the SMILES notation for N-[(2S,3R,4S,5S)-4-hydroxy-2,5-bis(hydroxymethyl)-6,6-dimethyloxan-3-yl]-4-[[4-[[(2S,3R,4S,5S)-4-hydroxy-2,5-bis(hydroxymethyl)-6,6-dimethyloxan-3-yl]carbamoyl]phenyl]diazenyl]benzamide?
The canonical SMILES for N-[(2S,3R,4S,5S)-4-hydroxy-2,5-bis(hydroxymethyl)-6,6-dimethyloxan-3-yl]-4-[[4-[[(2S,3R,4S,5S)-4-hydroxy-2,5-bis(hydroxymethyl)-6,6-dimethyloxan-3-yl]carbamoyl]phenyl]diazenyl]benzamide is CC1(C)O[C@H](CO)[C@H](NC(=O)c2ccc(/N=N/c3ccc(C(=O)N[C@@H]4[C@@H](O)[C@H](CO)C(C)(C)O[C@@H]4CO)cc3)cc2)[C@@H](O)[C@@H]1CO.
What is the InChIKey of N-[(2S,3R,4S,5S)-4-hydroxy-2,5-bis(hydroxymethyl)-6,6-dimethyloxan-3-yl]-4-[[4-[[(2S,3R,4S,5S)-4-hydroxy-2,5-bis(hydroxymethyl)-6,6-dimethyloxan-3-yl]carbamoyl]phenyl]diazenyl]benzamide?
The InChIKey is IIRVVQVTMXCNFU-XGLFZRHFSA-N. The full InChI is InChI=1S/C32H44N4O10/c1-31(2)21(13-37)27(41)25(23(15-39)45-31)33-29(43)17-5-9-19(10-6-17)35-36-20-11-7-18(8-12-20)30(44)34-26-24(16-40)46-32(3,4)22(14-38)28(26)42/h5-12,21-28,37-42H,13-16H2,1-4H3,(H,33,43)(H,34,44)/b36-35+/t21-,22-,23+,24+,25-,26-,27-,28-/m0/s1.
What are the key properties of N-[(2S,3R,4S,5S)-4-hydroxy-2,5-bis(hydroxymethyl)-6,6-dimethyloxan-3-yl]-4-[[4-[[(2S,3R,4S,5S)-4-hydroxy-2,5-bis(hydroxymethyl)-6,6-dimethyloxan-3-yl]carbamoyl]phenyl]diazenyl]benzamide?
N-[(2S,3R,4S,5S)-4-hydroxy-2,5-bis(hydroxymethyl)-6,6-dimethyloxan-3-yl]-4-[[4-[[(2S,3R,4S,5S)-4-hydroxy-2,5-bis(hydroxymethyl)-6,6-dimethyloxan-3-yl]carbamoyl]phenyl]diazenyl]benzamide has a molecular weight of 644.72 g/mol, XLogP of 0.58, 10 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R,4S,5S)-4-hydroxy-2,5-bis(hydroxymethyl)-6,6-dimethyloxan-3-yl]-4-[[4-[[(2S,3R,4S,5S)-4-hydroxy-2,5-bis(hydroxymethyl)-6,6-dimethyloxan-3-yl]carbamoyl]phenyl]diazenyl]benzamide is sourced from PubChem (CID 122366029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).