(2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxy-N-[4-[[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-5-nitro-2-oxoindol-1-yl]methyl]phenyl]oxane-2-carboxamide

C31H36N6O11 — CID 23957926

About (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxy-N-[4-[[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-5-nitro-2-oxoindol-1-yl]methyl]phenyl]oxane-2-carboxamide

(2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxy-N-[4-[[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-5-nitro-2-oxoindol-1-yl]methyl]phenyl]oxane-2-carboxamide (PubChem CID 23957926) has the molecular formula C31H36N6O11 and a molecular weight of 668.66 g/mol. Its IUPAC name is (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxy-N-[4-[[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-5-nitro-2-oxoindol-1-yl]methyl]phenyl]oxane-2-carboxamide.

Molecular Properties

• Compound Name: (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxy-N-[4-[[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-5-nitro-2-oxoindol-1-yl]methyl]phenyl]oxane-2-carboxamide
• PubChem CID: 23957926
• Molecular Formula: C31H36N6O11
• Molecular Weight: 668.66 g/mol
• Exact Mass: 668.24
• IUPAC Name: (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxy-N-[4-[[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-5-nitro-2-oxoindol-1-yl]methyl]phenyl]oxane-2-carboxamide
• SMILES: C[C@@H](/C=C/CCn1cc(CCO)nn1)[C@]1(O)C(=O)N(Cc2ccc(NC(=O)[C@H]3O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]3O)cc2)c2ccc([N+](=O)[O-])cc21
• InChI: InChI=1S/C31H36N6O11/c1-17(4-2-3-12-35-16-20(11-13-38)33-34-35)31(45)22-14-21(37(46)47)9-10-23(22)36(30(31)44)15-18-5-7-19(8-6-18)32-28(42)27-25(40)24(39)26(41)29(43)48-27/h2,4-10,14,16-17,24-27,29,38-41,43,45H,3,11-13,15H2,1H3,(H,32,42)/b4-2+/t17-,24-,25-,26+,27-,29+,31+/m0/s1
• InChIKey: PAAJRLAFBGFTIB-OVSUWNDJSA-N
• XLogP: -0.52
• TPSA: 253.87 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	668.66
LogP ≤ 5	-0.52
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxy-N-[4-[[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-5-nitro-2-oxoindol-1-yl]methyl]phenyl]oxane-2-carboxamide?

The IUPAC name of (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxy-N-[4-[[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-5-nitro-2-oxoindol-1-yl]methyl]phenyl]oxane-2-carboxamide (CID 23957926) is (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxy-N-[4-[[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-5-nitro-2-oxoindol-1-yl]methyl]phenyl]oxane-2-carboxamide.

What is the SMILES notation for (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxy-N-[4-[[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-5-nitro-2-oxoindol-1-yl]methyl]phenyl]oxane-2-carboxamide?

The canonical SMILES for (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxy-N-[4-[[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-5-nitro-2-oxoindol-1-yl]methyl]phenyl]oxane-2-carboxamide is C[C@@H](/C=C/CCn1cc(CCO)nn1)[C@]1(O)C(=O)N(Cc2ccc(NC(=O)[C@H]3O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]3O)cc2)c2ccc([N+](=O)[O-])cc21.

What is the InChIKey of (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxy-N-[4-[[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-5-nitro-2-oxoindol-1-yl]methyl]phenyl]oxane-2-carboxamide?

The InChIKey is PAAJRLAFBGFTIB-OVSUWNDJSA-N. The full InChI is InChI=1S/C31H36N6O11/c1-17(4-2-3-12-35-16-20(11-13-38)33-34-35)31(45)22-14-21(37(46)47)9-10-23(22)36(30(31)44)15-18-5-7-19(8-6-18)32-28(42)27-25(40)24(39)26(41)29(43)48-27/h2,4-10,14,16-17,24-27,29,38-41,43,45H,3,11-13,15H2,1H3,(H,32,42)/b4-2+/t17-,24-,25-,26+,27-,29+,31+/m0/s1.

What are the key properties of (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxy-N-[4-[[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-5-nitro-2-oxoindol-1-yl]methyl]phenyl]oxane-2-carboxamide?

(2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxy-N-[4-[[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-5-nitro-2-oxoindol-1-yl]methyl]phenyl]oxane-2-carboxamide has a molecular weight of 668.66 g/mol, XLogP of -0.52, 12 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxy-N-[4-[[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-5-nitro-2-oxoindol-1-yl]methyl]phenyl]oxane-2-carboxamide is sourced from PubChem (CID 23957926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).