3-[[1-[10-[3-[4-[2-[2-[(2S,3R,4S,5R)-2-acetamido-3,4-diacetyloxy-5-(acetyloxymethyl)cyclohexyl]oxyethoxy]ethoxy]butanoyl]-5-[2-[2-[2-[(3R,4S,5S,6R)-4-acetyloxy-6-ethyl-5-methyl-3-(2-oxopropyl)oxan-2-yl]oxyethoxy]ethoxy]ethylcarbamoyl]anilino]-10-oxodecanoyl]-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-3-yl]methoxycarbonyloxy]propanoic acid

C71H110N4O27 — CID 163727358

About 3-[[1-[10-[3-[4-[2-[2-[(2S,3R,4S,5R)-2-acetamido-3,4-diacetyloxy-5-(acetyloxymethyl)cyclohexyl]oxyethoxy]ethoxy]butanoyl]-5-[2-[2-[2-[(3R,4S,5S,6R)-4-acetyloxy-6-ethyl-5-methyl-3-(2-oxopropyl)oxan-2-yl]oxyethoxy]ethoxy]ethylcarbamoyl]anilino]-10-oxodecanoyl]-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-3-yl]methoxycarbonyloxy]propanoic acid

3-[[1-[10-[3-[4-[2-[2-[(2S,3R,4S,5R)-2-acetamido-3,4-diacetyloxy-5-(acetyloxymethyl)cyclohexyl]oxyethoxy]ethoxy]butanoyl]-5-[2-[2-[2-[(3R,4S,5S,6R)-4-acetyloxy-6-ethyl-5-methyl-3-(2-oxopropyl)oxan-2-yl]oxyethoxy]ethoxy]ethylcarbamoyl]anilino]-10-oxodecanoyl]-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-3-yl]methoxycarbonyloxy]propanoic acid (PubChem CID 163727358) has the molecular formula C71H110N4O27 and a molecular weight of 1451.66 g/mol. Its IUPAC name is 3-[[1-[10-[3-[4-[2-[2-[(2S,3R,4S,5R)-2-acetamido-3,4-diacetyloxy-5-(acetyloxymethyl)cyclohexyl]oxyethoxy]ethoxy]butanoyl]-5-[2-[2-[2-[(3R,4S,5S,6R)-4-acetyloxy-6-ethyl-5-methyl-3-(2-oxopropyl)oxan-2-yl]oxyethoxy]ethoxy]ethylcarbamoyl]anilino]-10-oxodecanoyl]-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-3-yl]methoxycarbonyloxy]propanoic acid.

Molecular Properties

• Compound Name: 3-[[1-[10-[3-[4-[2-[2-[(2S,3R,4S,5R)-2-acetamido-3,4-diacetyloxy-5-(acetyloxymethyl)cyclohexyl]oxyethoxy]ethoxy]butanoyl]-5-[2-[2-[2-[(3R,4S,5S,6R)-4-acetyloxy-6-ethyl-5-methyl-3-(2-oxopropyl)oxan-2-yl]oxyethoxy]ethoxy]ethylcarbamoyl]anilino]-10-oxodecanoyl]-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-3-yl]methoxycarbonyloxy]propanoic acid
• PubChem CID: 163727358
• Molecular Formula: C71H110N4O27
• Molecular Weight: 1451.66 g/mol
• Exact Mass: 1450.74
• IUPAC Name: 3-[[1-[10-[3-[4-[2-[2-[(2S,3R,4S,5R)-2-acetamido-3,4-diacetyloxy-5-(acetyloxymethyl)cyclohexyl]oxyethoxy]ethoxy]butanoyl]-5-[2-[2-[2-[(3R,4S,5S,6R)-4-acetyloxy-6-ethyl-5-methyl-3-(2-oxopropyl)oxan-2-yl]oxyethoxy]ethoxy]ethylcarbamoyl]anilino]-10-oxodecanoyl]-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-3-yl]methoxycarbonyloxy]propanoic acid
• SMILES: CC[C@H]1OC(OCCOCCOCCNC(=O)c2cc(NC(=O)CCCCCCCCC(=O)N3CC(C)(CO)C(C)(COC(=O)OCCC(=O)O)C3)cc(C(=O)CCCOCCOCCOC3C[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3NC(C)=O)c2)[C@H](CC(C)=O)[C@@H](OC(C)=O)[C@H]1C
• InChI: InChI=1S/C71H110N4O27/c1-11-58-46(3)64(99-49(6)80)56(35-45(2)77)68(102-58)95-34-32-93-30-28-91-26-23-72-67(88)53-36-52(57(83)19-18-24-90-27-29-92-31-33-94-59-39-54(40-97-48(5)79)65(100-50(7)81)66(101-51(8)82)63(59)73-47(4)78)37-55(38-53)74-60(84)20-16-14-12-13-15-17-21-61(85)75-41-70(9,43-76)71(10,42-75)44-98-69(89)96-25-22-62(86)87/h36-38,46,54,56,58-59,63-66,68,76H,11-35,39-44H2,1-10H3,(H,72,88)(H,73,78)(H,74,84)(H,86,87)/t46-,54+,56+,58+,59?,63-,64-,65-,66+,68?,70?,71?/m0/s1
• InChIKey: KWSVNURDHJLKFI-IGXSACJMSA-N
• XLogP: 5.63
• TPSA: 404.62 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 26
• Rotatable Bonds: 48
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1451.66
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[10-[3-[4-[2-[2-[(2S,3R,4S,5R)-2-acetamido-3,4-diacetyloxy-5-(acetyloxymethyl)cyclohexyl]oxyethoxy]ethoxy]butanoyl]-5-[2-[2-[2-[(3R,4S,5S,6R)-4-acetyloxy-6-ethyl-5-methyl-3-(2-oxopropyl)oxan-2-yl]oxyethoxy]ethoxy]ethylcarbamoyl]anilino]-10-oxodecanoyl]-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-3-yl]methoxycarbonyloxy]propanoic acid?

The IUPAC name of 3-[[1-[10-[3-[4-[2-[2-[(2S,3R,4S,5R)-2-acetamido-3,4-diacetyloxy-5-(acetyloxymethyl)cyclohexyl]oxyethoxy]ethoxy]butanoyl]-5-[2-[2-[2-[(3R,4S,5S,6R)-4-acetyloxy-6-ethyl-5-methyl-3-(2-oxopropyl)oxan-2-yl]oxyethoxy]ethoxy]ethylcarbamoyl]anilino]-10-oxodecanoyl]-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-3-yl]methoxycarbonyloxy]propanoic acid (CID 163727358) is 3-[[1-[10-[3-[4-[2-[2-[(2S,3R,4S,5R)-2-acetamido-3,4-diacetyloxy-5-(acetyloxymethyl)cyclohexyl]oxyethoxy]ethoxy]butanoyl]-5-[2-[2-[2-[(3R,4S,5S,6R)-4-acetyloxy-6-ethyl-5-methyl-3-(2-oxopropyl)oxan-2-yl]oxyethoxy]ethoxy]ethylcarbamoyl]anilino]-10-oxodecanoyl]-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-3-yl]methoxycarbonyloxy]propanoic acid.

What is the SMILES notation for 3-[[1-[10-[3-[4-[2-[2-[(2S,3R,4S,5R)-2-acetamido-3,4-diacetyloxy-5-(acetyloxymethyl)cyclohexyl]oxyethoxy]ethoxy]butanoyl]-5-[2-[2-[2-[(3R,4S,5S,6R)-4-acetyloxy-6-ethyl-5-methyl-3-(2-oxopropyl)oxan-2-yl]oxyethoxy]ethoxy]ethylcarbamoyl]anilino]-10-oxodecanoyl]-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-3-yl]methoxycarbonyloxy]propanoic acid?

The canonical SMILES for 3-[[1-[10-[3-[4-[2-[2-[(2S,3R,4S,5R)-2-acetamido-3,4-diacetyloxy-5-(acetyloxymethyl)cyclohexyl]oxyethoxy]ethoxy]butanoyl]-5-[2-[2-[2-[(3R,4S,5S,6R)-4-acetyloxy-6-ethyl-5-methyl-3-(2-oxopropyl)oxan-2-yl]oxyethoxy]ethoxy]ethylcarbamoyl]anilino]-10-oxodecanoyl]-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-3-yl]methoxycarbonyloxy]propanoic acid is CC[C@H]1OC(OCCOCCOCCNC(=O)c2cc(NC(=O)CCCCCCCCC(=O)N3CC(C)(CO)C(C)(COC(=O)OCCC(=O)O)C3)cc(C(=O)CCCOCCOCCOC3C[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3NC(C)=O)c2)[C@H](CC(C)=O)[C@@H](OC(C)=O)[C@H]1C.

What is the InChIKey of 3-[[1-[10-[3-[4-[2-[2-[(2S,3R,4S,5R)-2-acetamido-3,4-diacetyloxy-5-(acetyloxymethyl)cyclohexyl]oxyethoxy]ethoxy]butanoyl]-5-[2-[2-[2-[(3R,4S,5S,6R)-4-acetyloxy-6-ethyl-5-methyl-3-(2-oxopropyl)oxan-2-yl]oxyethoxy]ethoxy]ethylcarbamoyl]anilino]-10-oxodecanoyl]-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-3-yl]methoxycarbonyloxy]propanoic acid?

The InChIKey is KWSVNURDHJLKFI-IGXSACJMSA-N. The full InChI is InChI=1S/C71H110N4O27/c1-11-58-46(3)64(99-49(6)80)56(35-45(2)77)68(102-58)95-34-32-93-30-28-91-26-23-72-67(88)53-36-52(57(83)19-18-24-90-27-29-92-31-33-94-59-39-54(40-97-48(5)79)65(100-50(7)81)66(101-51(8)82)63(59)73-47(4)78)37-55(38-53)74-60(84)20-16-14-12-13-15-17-21-61(85)75-41-70(9,43-76)71(10,42-75)44-98-69(89)96-25-22-62(86)87/h36-38,46,54,56,58-59,63-66,68,76H,11-35,39-44H2,1-10H3,(H,72,88)(H,73,78)(H,74,84)(H,86,87)/t46-,54+,56+,58+,59?,63-,64-,65-,66+,68?,70?,71?/m0/s1.

What are the key properties of 3-[[1-[10-[3-[4-[2-[2-[(2S,3R,4S,5R)-2-acetamido-3,4-diacetyloxy-5-(acetyloxymethyl)cyclohexyl]oxyethoxy]ethoxy]butanoyl]-5-[2-[2-[2-[(3R,4S,5S,6R)-4-acetyloxy-6-ethyl-5-methyl-3-(2-oxopropyl)oxan-2-yl]oxyethoxy]ethoxy]ethylcarbamoyl]anilino]-10-oxodecanoyl]-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-3-yl]methoxycarbonyloxy]propanoic acid?

3-[[1-[10-[3-[4-[2-[2-[(2S,3R,4S,5R)-2-acetamido-3,4-diacetyloxy-5-(acetyloxymethyl)cyclohexyl]oxyethoxy]ethoxy]butanoyl]-5-[2-[2-[2-[(3R,4S,5S,6R)-4-acetyloxy-6-ethyl-5-methyl-3-(2-oxopropyl)oxan-2-yl]oxyethoxy]ethoxy]ethylcarbamoyl]anilino]-10-oxodecanoyl]-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-3-yl]methoxycarbonyloxy]propanoic acid has a molecular weight of 1451.66 g/mol, XLogP of 5.63, 48 rotatable bonds, 5 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-[10-[3-[4-[2-[2-[(2S,3R,4S,5R)-2-acetamido-3,4-diacetyloxy-5-(acetyloxymethyl)cyclohexyl]oxyethoxy]ethoxy]butanoyl]-5-[2-[2-[2-[(3R,4S,5S,6R)-4-acetyloxy-6-ethyl-5-methyl-3-(2-oxopropyl)oxan-2-yl]oxyethoxy]ethoxy]ethylcarbamoyl]anilino]-10-oxodecanoyl]-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-3-yl]methoxycarbonyloxy]propanoic acid is sourced from PubChem (CID 163727358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).