4-[(3S)-3-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-1-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]-1-oxobutan-2-yl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-4-phenylbut-1-enyl]benzenesulfonic acid

C46H71N5O9S — CID 123167482

About 4-[(3S)-3-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-1-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]-1-oxobutan-2-yl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-4-phenylbut-1-enyl]benzenesulfonic acid

4-[(3S)-3-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-1-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]-1-oxobutan-2-yl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-4-phenylbut-1-enyl]benzenesulfonic acid (PubChem CID 123167482) has the molecular formula C46H71N5O9S and a molecular weight of 870.17 g/mol. Its IUPAC name is 4-[(3S)-3-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-1-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]-1-oxobutan-2-yl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-4-phenylbut-1-enyl]benzenesulfonic acid.

Molecular Properties

• Compound Name: 4-[(3S)-3-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-1-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]-1-oxobutan-2-yl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-4-phenylbut-1-enyl]benzenesulfonic acid
• PubChem CID: 123167482
• Molecular Formula: C46H71N5O9S
• Molecular Weight: 870.17 g/mol
• Exact Mass: 869.50
• IUPAC Name: 4-[(3S)-3-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-1-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]-1-oxobutan-2-yl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-4-phenylbut-1-enyl]benzenesulfonic acid
• SMILES: CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](C=Cc1ccc(S(=O)(=O)O)cc1)Cc1ccccc1)OC)N(C)[C@H](C(=O)NC(=O)[C@@H](NC)C(C)C)C(C)C
• InChI: InChI=1S/C46H71N5O9S/c1-12-31(6)42(50(9)41(30(4)5)46(55)49-45(54)40(47-8)29(2)3)38(59-10)28-39(52)51-26-16-19-37(51)43(60-11)32(7)44(53)48-35(27-34-17-14-13-15-18-34)23-20-33-21-24-36(25-22-33)61(56,57)58/h13-15,17-18,20-25,29-32,35,37-38,40-43,47H,12,16,19,26-28H2,1-11H3,(H,48,53)(H,49,54,55)(H,56,57,58)/t31-,32+,35+,37-,38+,40-,41-,42-,43+/m0/s1
• InChIKey: WJYWGFUHBJJKPE-SBNBCHAYSA-N
• XLogP: 4.98
• TPSA: 183.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 23
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	870.17
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-1-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]-1-oxobutan-2-yl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-4-phenylbut-1-enyl]benzenesulfonic acid?

The IUPAC name of 4-[(3S)-3-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-1-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]-1-oxobutan-2-yl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-4-phenylbut-1-enyl]benzenesulfonic acid (CID 123167482) is 4-[(3S)-3-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-1-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]-1-oxobutan-2-yl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-4-phenylbut-1-enyl]benzenesulfonic acid.

What is the SMILES notation for 4-[(3S)-3-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-1-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]-1-oxobutan-2-yl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-4-phenylbut-1-enyl]benzenesulfonic acid?

The canonical SMILES for 4-[(3S)-3-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-1-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]-1-oxobutan-2-yl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-4-phenylbut-1-enyl]benzenesulfonic acid is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](C=Cc1ccc(S(=O)(=O)O)cc1)Cc1ccccc1)OC)N(C)[C@H](C(=O)NC(=O)[C@@H](NC)C(C)C)C(C)C.

What is the InChIKey of 4-[(3S)-3-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-1-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]-1-oxobutan-2-yl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-4-phenylbut-1-enyl]benzenesulfonic acid?

The InChIKey is WJYWGFUHBJJKPE-SBNBCHAYSA-N. The full InChI is InChI=1S/C46H71N5O9S/c1-12-31(6)42(50(9)41(30(4)5)46(55)49-45(54)40(47-8)29(2)3)38(59-10)28-39(52)51-26-16-19-37(51)43(60-11)32(7)44(53)48-35(27-34-17-14-13-15-18-34)23-20-33-21-24-36(25-22-33)61(56,57)58/h13-15,17-18,20-25,29-32,35,37-38,40-43,47H,12,16,19,26-28H2,1-11H3,(H,48,53)(H,49,54,55)(H,56,57,58)/t31-,32+,35+,37-,38+,40-,41-,42-,43+/m0/s1.

What are the key properties of 4-[(3S)-3-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-1-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]-1-oxobutan-2-yl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-4-phenylbut-1-enyl]benzenesulfonic acid?

4-[(3S)-3-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-1-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]-1-oxobutan-2-yl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-4-phenylbut-1-enyl]benzenesulfonic acid has a molecular weight of 870.17 g/mol, XLogP of 4.98, 23 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3S)-3-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-1-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]-1-oxobutan-2-yl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-4-phenylbut-1-enyl]benzenesulfonic acid is sourced from PubChem (CID 123167482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).