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

C34H48N2O10S — CID 11563783

IUPAC4-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
SMILESCC(C)(C)c1ccc(C(=O)NC2C(O)C(SC3O[C@@H](CO)[C@H](O)[C@H](NC(=O)c4ccc(C(C)(C)C)cc4)[C@H]3O)O[C@H](CO)[C@@H]2O)cc1
InChIInChI=1S/C34H48N2O10S/c1-33(2,3)19-11-7-17(8-12-19)29(43)35-23-25(39)21(15-37)45-31(27(23)41)47-32-28(42)24(26(40)22(16-38)46-32)36-30(44)18-9-13-20(14-10-18)34(4,5)6/h7-14,21-28,31-32,37-42H,15-16H2,1-6H3,(H,35,43)(H,36,44)/t21-,22+,23-,24?,25-,26-,27+,28?,31?,32?/m0/s1
InChIKeyHKHFRBHTPILMNM-GEBYDFQCSA-N
MW676.83 g/mol
LogP0.79
Rot. Bonds8

About 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

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 (PubChem CID 11563783) has the molecular formula C34H48N2O10S and a molecular weight of 676.83 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID11563783
Molecular FormulaC34H48N2O10S
Molecular Weight676.83 g/mol
Exact Mass676.30
IUPAC Name4-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
SMILESCC(C)(C)c1ccc(C(=O)NC2C(O)C(SC3O[C@@H](CO)[C@H](O)[C@H](NC(=O)c4ccc(C(C)(C)C)cc4)[C@H]3O)O[C@H](CO)[C@@H]2O)cc1
InChIInChI=1S/C34H48N2O10S/c1-33(2,3)19-11-7-17(8-12-19)29(43)35-23-25(39)21(15-37)45-31(27(23)41)47-32-28(42)24(26(40)22(16-38)46-32)36-30(44)18-9-13-20(14-10-18)34(4,5)6/h7-14,21-28,31-32,37-42H,15-16H2,1-6H3,(H,35,43)(H,36,44)/t21-,22+,23-,24?,25-,26-,27+,28?,31?,32?/m0/s1
InChIKeyHKHFRBHTPILMNM-GEBYDFQCSA-N
XLogP0.79
TPSA198.04 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500676.83
LogP ≤ 50.79
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

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Related Compounds

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,5S)-2-[(2S,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-phenacyloxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]benzamide
CID 58288870
N-[(3R,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methylsulfanyloxan-4-yl]naphthalene-2-carboxamide
CID 71171534
3-[(4-fluorophenyl)methoxy]-N-[(5R,6R)-2-[(3R,4S,5R,6S)-4-[[3-[(4-fluorophenyl)methoxy]-5-phenylmethoxybenzoyl]amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]-5-phenylmethoxybenzamide
CID 11686731
(2S,3R,4S,5R,6R)-2-(4-tert-butylphenyl)sulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol
CID 69404202
N-[(2R,3R,4R,5R,6R)-5-benzamido-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]benzamide
CID 54063653
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-[(2S,5R,6S)-2-[(2S,3S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[[4-oxo-4-(4-prop-2-ynoxyphenyl)butanoyl]amino]oxan-2-yl]sulfanyl-3-hydroxy-6-(hydroxymethyl)-5-methyloxan-4-yl]-4-oxo-4-(4-prop-2-ynoxyphenyl)butanamide
CID 121278416
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
N-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzamide
CID 101008642
3-(4-hydroxy-3-methylphenyl)-N-[2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]benzamide
CID 123278448
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)c1ccc(C(=O)NC2C(O)C(SC3O[C@@H](CO)[C@H](O)[C@H](NC(=O)c4ccc(C(C)(C)C)cc4)[C@H]3O)O[C@H](CO)[C@@H]2O)cc1.
What is the InChIKey of 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?
The InChIKey is HKHFRBHTPILMNM-GEBYDFQCSA-N. The full InChI is InChI=1S/C34H48N2O10S/c1-33(2,3)19-11-7-17(8-12-19)29(43)35-23-25(39)21(15-37)45-31(27(23)41)47-32-28(42)24(26(40)22(16-38)46-32)36-30(44)18-9-13-20(14-10-18)34(4,5)6/h7-14,21-28,31-32,37-42H,15-16H2,1-6H3,(H,35,43)(H,36,44)/t21-,22+,23-,24?,25-,26-,27+,28?,31?,32?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 676.83 g/mol, XLogP of 0.79, 8 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11563783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).