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

C31H36BrN5O9 — CID 23874352

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

(2S,3S,4S,5R,6R)-N-[3-[[(3S)-5-bromo-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]-3,4,5,6-tetrahydroxyoxane-2-carboxamide (PubChem CID 23874352) has the molecular formula C31H36BrN5O9 and a molecular weight of 702.56 g/mol. Its IUPAC name is (2S,3S,4S,5R,6R)-N-[3-[[(3S)-5-bromo-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]-3,4,5,6-tetrahydroxyoxane-2-carboxamide.

Molecular Properties

• Compound Name: (2S,3S,4S,5R,6R)-N-[3-[[(3S)-5-bromo-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]-3,4,5,6-tetrahydroxyoxane-2-carboxamide
• PubChem CID: 23874352
• Molecular Formula: C31H36BrN5O9
• Molecular Weight: 702.56 g/mol
• Exact Mass: 701.17
• IUPAC Name: (2S,3S,4S,5R,6R)-N-[3-[[(3S)-5-bromo-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]-3,4,5,6-tetrahydroxyoxane-2-carboxamide
• SMILES: C[C@H](/C=C/CCn1cc(CCO)nn1)[C@@]1(O)C(=O)N(Cc2cccc(NC(=O)[C@H]3O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]3O)c2)c2ccc(Br)cc21
• InChI: InChI=1S/C31H36BrN5O9/c1-17(5-2-3-11-36-16-21(10-12-38)34-35-36)31(45)22-14-19(32)8-9-23(22)37(30(31)44)15-18-6-4-7-20(13-18)33-28(42)27-25(40)24(39)26(41)29(43)46-27/h2,4-9,13-14,16-17,24-27,29,38-41,43,45H,3,10-12,15H2,1H3,(H,33,42)/b5-2+/t17-,24+,25+,26-,27+,29-,31+/m1/s1
• InChIKey: GGMSFLOAAAJSMT-QLIDDLSASA-N
• XLogP: 0.33
• TPSA: 210.73 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	702.56
LogP ≤ 5	0.33
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2S,3S,4S,5R,6R)-N-[3-[[(3S)-5-bromo-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]-3,4,5,6-tetrahydroxyoxane-2-carboxamide (CID 23874352) is (2S,3S,4S,5R,6R)-N-[3-[[(3S)-5-bromo-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]-3,4,5,6-tetrahydroxyoxane-2-carboxamide.

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

The canonical SMILES for (2S,3S,4S,5R,6R)-N-[3-[[(3S)-5-bromo-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]-3,4,5,6-tetrahydroxyoxane-2-carboxamide is C[C@H](/C=C/CCn1cc(CCO)nn1)[C@@]1(O)C(=O)N(Cc2cccc(NC(=O)[C@H]3O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]3O)c2)c2ccc(Br)cc21.

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

The InChIKey is GGMSFLOAAAJSMT-QLIDDLSASA-N. The full InChI is InChI=1S/C31H36BrN5O9/c1-17(5-2-3-11-36-16-21(10-12-38)34-35-36)31(45)22-14-19(32)8-9-23(22)37(30(31)44)15-18-6-4-7-20(13-18)33-28(42)27-25(40)24(39)26(41)29(43)46-27/h2,4-9,13-14,16-17,24-27,29,38-41,43,45H,3,10-12,15H2,1H3,(H,33,42)/b5-2+/t17-,24+,25+,26-,27+,29-,31+/m1/s1.

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

(2S,3S,4S,5R,6R)-N-[3-[[(3S)-5-bromo-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]-3,4,5,6-tetrahydroxyoxane-2-carboxamide has a molecular weight of 702.56 g/mol, XLogP of 0.33, 11 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5R,6R)-N-[3-[[(3S)-5-bromo-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]-3,4,5,6-tetrahydroxyoxane-2-carboxamide is sourced from PubChem (CID 23874352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).