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

C37H40ClN5O9 — CID 23788942

About (2S,3S,4S,5R,6R)-N-[3-[[(3S)-5-chloro-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxy-1-phenylethyl)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-chloro-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]-3,4,5,6-tetrahydroxyoxane-2-carboxamide (PubChem CID 23788942) has the molecular formula C37H40ClN5O9 and a molecular weight of 734.21 g/mol. Its IUPAC name is (2S,3S,4S,5R,6R)-N-[3-[[(3S)-5-chloro-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxy-1-phenylethyl)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-chloro-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]-3,4,5,6-tetrahydroxyoxane-2-carboxamide
• PubChem CID: 23788942
• Molecular Formula: C37H40ClN5O9
• Molecular Weight: 734.21 g/mol
• Exact Mass: 733.25
• IUPAC Name: (2S,3S,4S,5R,6R)-N-[3-[[(3S)-5-chloro-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxy-1-phenylethyl)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(C(CO)c2ccccc2)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(Cl)cc21
• InChI: InChI=1S/C37H40ClN5O9/c1-21(8-5-6-15-42-19-28(40-41-42)26(20-44)23-10-3-2-4-11-23)37(51)27-17-24(38)13-14-29(27)43(36(37)50)18-22-9-7-12-25(16-22)39-34(48)33-31(46)30(45)32(47)35(49)52-33/h2-5,7-14,16-17,19,21,26,30-33,35,44-47,49,51H,6,15,18,20H2,1H3,(H,39,48)/b8-5+/t21-,26?,30+,31+,32-,33+,35-,37+/m1/s1
• InChIKey: XUWAVUOAJJLYLO-DFRWVTEVSA-N
• XLogP: 1.81
• TPSA: 210.73 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	734.21
LogP ≤ 5	1.81
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-chloro-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxy-1-phenylethyl)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-chloro-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]-3,4,5,6-tetrahydroxyoxane-2-carboxamide (CID 23788942) is (2S,3S,4S,5R,6R)-N-[3-[[(3S)-5-chloro-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxy-1-phenylethyl)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-chloro-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxy-1-phenylethyl)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-chloro-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxy-1-phenylethyl)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(C(CO)c2ccccc2)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(Cl)cc21.

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

The InChIKey is XUWAVUOAJJLYLO-DFRWVTEVSA-N. The full InChI is InChI=1S/C37H40ClN5O9/c1-21(8-5-6-15-42-19-28(40-41-42)26(20-44)23-10-3-2-4-11-23)37(51)27-17-24(38)13-14-29(27)43(36(37)50)18-22-9-7-12-25(16-22)39-34(48)33-31(46)30(45)32(47)35(49)52-33/h2-5,7-14,16-17,19,21,26,30-33,35,44-47,49,51H,6,15,18,20H2,1H3,(H,39,48)/b8-5+/t21-,26?,30+,31+,32-,33+,35-,37+/m1/s1.

What are the key properties of (2S,3S,4S,5R,6R)-N-[3-[[(3S)-5-chloro-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxy-1-phenylethyl)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-chloro-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxy-1-phenylethyl)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 734.21 g/mol, XLogP of 1.81, 12 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-chloro-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxy-1-phenylethyl)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 23788942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).