(2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propyl]-2-[(E)-3-[3-[[(2,3-dimethyl-1H-indole-5-carbonyl)amino]methyl]phenyl]prop-2-enyl]-4-hydroxyoxane-2-carboxylic acid

C41H48N4O10 — CID 177292887

About (2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propyl]-2-[(E)-3-[3-[[(2,3-dimethyl-1H-indole-5-carbonyl)amino]methyl]phenyl]prop-2-enyl]-4-hydroxyoxane-2-carboxylic acid

(2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propyl]-2-[(E)-3-[3-[[(2,3-dimethyl-1H-indole-5-carbonyl)amino]methyl]phenyl]prop-2-enyl]-4-hydroxyoxane-2-carboxylic acid (PubChem CID 177292887) has the molecular formula C41H48N4O10 and a molecular weight of 756.85 g/mol. Its IUPAC name is (2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propyl]-2-[(E)-3-[3-[[(2,3-dimethyl-1H-indole-5-carbonyl)amino]methyl]phenyl]prop-2-enyl]-4-hydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propyl]-2-[(E)-3-[3-[[(2,3-dimethyl-1H-indole-5-carbonyl)amino]methyl]phenyl]prop-2-enyl]-4-hydroxyoxane-2-carboxylic acid
• PubChem CID: 177292887
• Molecular Formula: C41H48N4O10
• Molecular Weight: 756.85 g/mol
• Exact Mass: 756.34
• IUPAC Name: (2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propyl]-2-[(E)-3-[3-[[(2,3-dimethyl-1H-indole-5-carbonyl)amino]methyl]phenyl]prop-2-enyl]-4-hydroxyoxane-2-carboxylic acid
• SMILES: CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CNC(=O)c2cc(C)c(O)c(C)c2)O[C@@](C/C=C/c2cccc(CNC(=O)c3ccc4[nH]c(C)c(C)c4c3)c2)(C(=O)O)C[C@@H]1O
• InChI: InChI=1S/C41H48N4O10/c1-21-14-29(15-22(2)35(21)49)39(52)43-20-33(48)36(50)37-34(45-25(5)46)32(47)18-41(55-37,40(53)54)13-7-10-26-8-6-9-27(16-26)19-42-38(51)28-11-12-31-30(17-28)23(3)24(4)44-31/h6-12,14-17,32-34,36-37,44,47-50H,13,18-20H2,1-5H3,(H,42,51)(H,43,52)(H,45,46)(H,53,54)/b10-7+/t32-,33+,34+,36+,37+,41+/m0/s1
• InChIKey: PKDPZBGPPGJIFG-FYDITALLSA-N
• XLogP: 3.07
• TPSA: 230.54 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	756.85
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propyl]-2-[(E)-3-[3-[[(2,3-dimethyl-1H-indole-5-carbonyl)amino]methyl]phenyl]prop-2-enyl]-4-hydroxyoxane-2-carboxylic acid?

The IUPAC name of (2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propyl]-2-[(E)-3-[3-[[(2,3-dimethyl-1H-indole-5-carbonyl)amino]methyl]phenyl]prop-2-enyl]-4-hydroxyoxane-2-carboxylic acid (CID 177292887) is (2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propyl]-2-[(E)-3-[3-[[(2,3-dimethyl-1H-indole-5-carbonyl)amino]methyl]phenyl]prop-2-enyl]-4-hydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propyl]-2-[(E)-3-[3-[[(2,3-dimethyl-1H-indole-5-carbonyl)amino]methyl]phenyl]prop-2-enyl]-4-hydroxyoxane-2-carboxylic acid?

The canonical SMILES for (2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propyl]-2-[(E)-3-[3-[[(2,3-dimethyl-1H-indole-5-carbonyl)amino]methyl]phenyl]prop-2-enyl]-4-hydroxyoxane-2-carboxylic acid is CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CNC(=O)c2cc(C)c(O)c(C)c2)O[C@@](C/C=C/c2cccc(CNC(=O)c3ccc4[nH]c(C)c(C)c4c3)c2)(C(=O)O)C[C@@H]1O.

What is the InChIKey of (2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propyl]-2-[(E)-3-[3-[[(2,3-dimethyl-1H-indole-5-carbonyl)amino]methyl]phenyl]prop-2-enyl]-4-hydroxyoxane-2-carboxylic acid?

The InChIKey is PKDPZBGPPGJIFG-FYDITALLSA-N. The full InChI is InChI=1S/C41H48N4O10/c1-21-14-29(15-22(2)35(21)49)39(52)43-20-33(48)36(50)37-34(45-25(5)46)32(47)18-41(55-37,40(53)54)13-7-10-26-8-6-9-27(16-26)19-42-38(51)28-11-12-31-30(17-28)23(3)24(4)44-31/h6-12,14-17,32-34,36-37,44,47-50H,13,18-20H2,1-5H3,(H,42,51)(H,43,52)(H,45,46)(H,53,54)/b10-7+/t32-,33+,34+,36+,37+,41+/m0/s1.

What are the key properties of (2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propyl]-2-[(E)-3-[3-[[(2,3-dimethyl-1H-indole-5-carbonyl)amino]methyl]phenyl]prop-2-enyl]-4-hydroxyoxane-2-carboxylic acid?

(2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propyl]-2-[(E)-3-[3-[[(2,3-dimethyl-1H-indole-5-carbonyl)amino]methyl]phenyl]prop-2-enyl]-4-hydroxyoxane-2-carboxylic acid has a molecular weight of 756.85 g/mol, XLogP of 3.07, 13 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propyl]-2-[(E)-3-[3-[[(2,3-dimethyl-1H-indole-5-carbonyl)amino]methyl]phenyl]prop-2-enyl]-4-hydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 177292887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).