2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl-[[4-[5-[2-[2-[2-[2-[4-[2-[2-[[4-[3-(4-methylphenyl)sulfonylpropanoyl]benzoyl]amino]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]sulfonyloxyphenyl]methoxycarbonyl]amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid

C92H128N10O30S2 — CID 162776647

About 2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl-[[4-[5-[2-[2-[2-[2-[4-[2-[2-[[4-[3-(4-methylphenyl)sulfonylpropanoyl]benzoyl]amino]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]sulfonyloxyphenyl]methoxycarbonyl]amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid

2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl-[[4-[5-[2-[2-[2-[2-[4-[2-[2-[[4-[3-(4-methylphenyl)sulfonylpropanoyl]benzoyl]amino]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]sulfonyloxyphenyl]methoxycarbonyl]amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid (PubChem CID 162776647) has the molecular formula C92H128N10O30S2 and a molecular weight of 1918.21 g/mol. Its IUPAC name is 2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl-[[4-[5-[2-[2-[2-[2-[4-[2-[2-[[4-[3-(4-methylphenyl)sulfonylpropanoyl]benzoyl]amino]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]sulfonyloxyphenyl]methoxycarbonyl]amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl-[[4-[5-[2-[2-[2-[2-[4-[2-[2-[[4-[3-(4-methylphenyl)sulfonylpropanoyl]benzoyl]amino]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]sulfonyloxyphenyl]methoxycarbonyl]amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid
• PubChem CID: 162776647
• Molecular Formula: C92H128N10O30S2
• Molecular Weight: 1918.21 g/mol
• Exact Mass: 1916.82
• IUPAC Name: 2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl-[[4-[5-[2-[2-[2-[2-[4-[2-[2-[[4-[3-(4-methylphenyl)sulfonylpropanoyl]benzoyl]amino]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]sulfonyloxyphenyl]methoxycarbonyl]amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid
• SMILES: CCC(C)C([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)NC(Cc1ccccc1)C(=O)O)OC)N(C)C(=O)[C@@H](NC(=O)C(C(C)C)N(C)C(=O)OCc1ccc(OS(=O)(=O)Oc2cc(C(=O)NCCOCCOCCOCCn3cc(COCCOCCNC(=O)c4ccc(C(=O)CCS(=O)(=O)c5ccc(C)cc5)cc4)nn3)ccc2OC2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1)C(C)C
• InChI: InChI=1S/C92H128N10O30S2/c1-13-60(7)80(75(121-11)52-77(105)102-38-17-20-71(102)84(122-12)61(8)85(109)95-70(90(114)115)50-62-18-15-14-16-19-62)99(9)89(113)78(57(2)3)96-88(112)79(58(4)5)100(10)92(116)128-55-63-23-30-68(31-24-63)131-134(119,120)132-74-51-66(29-34-73(74)129-91-83(108)82(107)81(106)76(54-103)130-91)87(111)94-37-41-123-43-45-126-46-44-125-42-39-101-53-67(97-98-101)56-127-48-47-124-40-36-93-86(110)65-27-25-64(26-28-65)72(104)35-49-133(117,118)69-32-21-59(6)22-33-69/h14-16,18-19,21-34,51,53,57-58,60-61,70-71,75-76,78-84,91,103,106-108H,13,17,20,35-50,52,54-56H2,1-12H3,(H,93,110)(H,94,111)(H,95,109)(H,96,112)(H,114,115)/t60?,61-,70?,71+,75-,76-,78+,79?,80?,81+,82+,83-,84-,91?/m1/s1
• InChIKey: LHHMPLJOCFVJRL-PRLPBFCWSA-N
• XLogP: 4.42
• TPSA: 522.37 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 32
• Rotatable Bonds: 57
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1918.21
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl-[[4-[5-[2-[2-[2-[2-[4-[2-[2-[[4-[3-(4-methylphenyl)sulfonylpropanoyl]benzoyl]amino]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]sulfonyloxyphenyl]methoxycarbonyl]amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid?

The IUPAC name of 2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl-[[4-[5-[2-[2-[2-[2-[4-[2-[2-[[4-[3-(4-methylphenyl)sulfonylpropanoyl]benzoyl]amino]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]sulfonyloxyphenyl]methoxycarbonyl]amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid (CID 162776647) is 2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl-[[4-[5-[2-[2-[2-[2-[4-[2-[2-[[4-[3-(4-methylphenyl)sulfonylpropanoyl]benzoyl]amino]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]sulfonyloxyphenyl]methoxycarbonyl]amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid.

What is the SMILES notation for 2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl-[[4-[5-[2-[2-[2-[2-[4-[2-[2-[[4-[3-(4-methylphenyl)sulfonylpropanoyl]benzoyl]amino]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]sulfonyloxyphenyl]methoxycarbonyl]amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid?

The canonical SMILES for 2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl-[[4-[5-[2-[2-[2-[2-[4-[2-[2-[[4-[3-(4-methylphenyl)sulfonylpropanoyl]benzoyl]amino]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]sulfonyloxyphenyl]methoxycarbonyl]amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid is CCC(C)C([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)NC(Cc1ccccc1)C(=O)O)OC)N(C)C(=O)[C@@H](NC(=O)C(C(C)C)N(C)C(=O)OCc1ccc(OS(=O)(=O)Oc2cc(C(=O)NCCOCCOCCOCCn3cc(COCCOCCNC(=O)c4ccc(C(=O)CCS(=O)(=O)c5ccc(C)cc5)cc4)nn3)ccc2OC2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1)C(C)C.

What is the InChIKey of 2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl-[[4-[5-[2-[2-[2-[2-[4-[2-[2-[[4-[3-(4-methylphenyl)sulfonylpropanoyl]benzoyl]amino]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]sulfonyloxyphenyl]methoxycarbonyl]amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid?

The InChIKey is LHHMPLJOCFVJRL-PRLPBFCWSA-N. The full InChI is InChI=1S/C92H128N10O30S2/c1-13-60(7)80(75(121-11)52-77(105)102-38-17-20-71(102)84(122-12)61(8)85(109)95-70(90(114)115)50-62-18-15-14-16-19-62)99(9)89(113)78(57(2)3)96-88(112)79(58(4)5)100(10)92(116)128-55-63-23-30-68(31-24-63)131-134(119,120)132-74-51-66(29-34-73(74)129-91-83(108)82(107)81(106)76(54-103)130-91)87(111)94-37-41-123-43-45-126-46-44-125-42-39-101-53-67(97-98-101)56-127-48-47-124-40-36-93-86(110)65-27-25-64(26-28-65)72(104)35-49-133(117,118)69-32-21-59(6)22-33-69/h14-16,18-19,21-34,51,53,57-58,60-61,70-71,75-76,78-84,91,103,106-108H,13,17,20,35-50,52,54-56H2,1-12H3,(H,93,110)(H,94,111)(H,95,109)(H,96,112)(H,114,115)/t60?,61-,70?,71+,75-,76-,78+,79?,80?,81+,82+,83-,84-,91?/m1/s1.

What are the key properties of 2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl-[[4-[5-[2-[2-[2-[2-[4-[2-[2-[[4-[3-(4-methylphenyl)sulfonylpropanoyl]benzoyl]amino]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]sulfonyloxyphenyl]methoxycarbonyl]amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid?

2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl-[[4-[5-[2-[2-[2-[2-[4-[2-[2-[[4-[3-(4-methylphenyl)sulfonylpropanoyl]benzoyl]amino]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]sulfonyloxyphenyl]methoxycarbonyl]amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 1918.21 g/mol, XLogP of 4.42, 57 rotatable bonds, 9 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl-[[4-[5-[2-[2-[2-[2-[4-[2-[2-[[4-[3-(4-methylphenyl)sulfonylpropanoyl]benzoyl]amino]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]sulfonyloxyphenyl]methoxycarbonyl]amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 162776647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).