4-[1-[4-[4-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]butanoyl-[3-[4-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]butanoylamino]propyl]amino]butyl-[3-[4-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]butanoylamino]propyl]amino]-3-[bis(4-methoxyphenyl)-phenylmethoxy]-1-oxopropan-2-yl]oxy-4-oxobutanoic acid

C107H154N10O41 — CID 166057597

About 4-[1-[4-[4-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]butanoyl-[3-[4-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]butanoylamino]propyl]amino]butyl-[3-[4-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]butanoylamino]propyl]amino]-3-[bis(4-methoxyphenyl)-phenylmethoxy]-1-oxopropan-2-yl]oxy-4-oxobutanoic acid

4-[1-[4-[4-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]butanoyl-[3-[4-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]butanoylamino]propyl]amino]butyl-[3-[4-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]butanoylamino]propyl]amino]-3-[bis(4-methoxyphenyl)-phenylmethoxy]-1-oxopropan-2-yl]oxy-4-oxobutanoic acid (PubChem CID 166057597) has the molecular formula C107H154N10O41 and a molecular weight of 2236.44 g/mol. Its IUPAC name is 4-[1-[4-[4-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]butanoyl-[3-[4-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]butanoylamino]propyl]amino]butyl-[3-[4-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]butanoylamino]propyl]amino]-3-[bis(4-methoxyphenyl)-phenylmethoxy]-1-oxopropan-2-yl]oxy-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[1-[4-[4-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]butanoyl-[3-[4-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]butanoylamino]propyl]amino]butyl-[3-[4-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]butanoylamino]propyl]amino]-3-[bis(4-methoxyphenyl)-phenylmethoxy]-1-oxopropan-2-yl]oxy-4-oxobutanoic acid
• PubChem CID: 166057597
• Molecular Formula: C107H154N10O41
• Molecular Weight: 2236.44 g/mol
• Exact Mass: 2235.03
• IUPAC Name: 4-[1-[4-[4-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]butanoyl-[3-[4-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]butanoylamino]propyl]amino]butyl-[3-[4-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]butanoylamino]propyl]amino]-3-[bis(4-methoxyphenyl)-phenylmethoxy]-1-oxopropan-2-yl]oxy-4-oxobutanoic acid
• SMILES: COc1ccc(C(OCC(OC(=O)CCC(=O)O)C(=O)N(CCCCN(CCCNC(=O)CCCNC(=O)CCCCOC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2NC(C)=O)C(=O)CCCNC(=O)CCCCOC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2NC(C)=O)CCCNC(=O)CCCNC(=O)CCCCOC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2NC(C)=O)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C107H154N10O41/c1-65(118)113-94-100(152-74(10)127)97(149-71(7)124)82(61-145-68(4)121)156-104(94)142-58-23-18-33-86(130)108-49-26-36-89(133)111-52-29-56-116(91(135)38-28-51-110-88(132)35-20-25-60-144-106-96(115-67(3)120)102(154-76(12)129)99(151-73(9)126)84(158-106)63-147-70(6)123)54-21-22-55-117(103(139)85(155-93(138)48-47-92(136)137)64-148-107(77-31-16-15-17-32-77,78-39-43-80(140-13)44-40-78)79-41-45-81(141-14)46-42-79)57-30-53-112-90(134)37-27-50-109-87(131)34-19-24-59-143-105-95(114-66(2)119)101(153-75(11)128)98(150-72(8)125)83(157-105)62-146-69(5)122/h15-17,31-32,39-46,82-85,94-102,104-106H,18-30,33-38,47-64H2,1-14H3,(H,108,130)(H,109,131)(H,110,132)(H,111,133)(H,112,134)(H,113,118)(H,114,119)(H,115,120)(H,136,137)
• InChIKey: HUIVVFUMRNQCIK-UHFFFAOYSA-N
• XLogP: 3.46
• TPSA: 656.79 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 40
• Rotatable Bonds: 71
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2236.44
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-[4-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]butanoyl-[3-[4-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]butanoylamino]propyl]amino]butyl-[3-[4-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]butanoylamino]propyl]amino]-3-[bis(4-methoxyphenyl)-phenylmethoxy]-1-oxopropan-2-yl]oxy-4-oxobutanoic acid?

The IUPAC name of 4-[1-[4-[4-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]butanoyl-[3-[4-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]butanoylamino]propyl]amino]butyl-[3-[4-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]butanoylamino]propyl]amino]-3-[bis(4-methoxyphenyl)-phenylmethoxy]-1-oxopropan-2-yl]oxy-4-oxobutanoic acid (CID 166057597) is 4-[1-[4-[4-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]butanoyl-[3-[4-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]butanoylamino]propyl]amino]butyl-[3-[4-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]butanoylamino]propyl]amino]-3-[bis(4-methoxyphenyl)-phenylmethoxy]-1-oxopropan-2-yl]oxy-4-oxobutanoic acid.

What is the SMILES notation for 4-[1-[4-[4-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]butanoyl-[3-[4-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]butanoylamino]propyl]amino]butyl-[3-[4-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]butanoylamino]propyl]amino]-3-[bis(4-methoxyphenyl)-phenylmethoxy]-1-oxopropan-2-yl]oxy-4-oxobutanoic acid?

The canonical SMILES for 4-[1-[4-[4-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]butanoyl-[3-[4-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]butanoylamino]propyl]amino]butyl-[3-[4-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]butanoylamino]propyl]amino]-3-[bis(4-methoxyphenyl)-phenylmethoxy]-1-oxopropan-2-yl]oxy-4-oxobutanoic acid is COc1ccc(C(OCC(OC(=O)CCC(=O)O)C(=O)N(CCCCN(CCCNC(=O)CCCNC(=O)CCCCOC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2NC(C)=O)C(=O)CCCNC(=O)CCCCOC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2NC(C)=O)CCCNC(=O)CCCNC(=O)CCCCOC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2NC(C)=O)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of 4-[1-[4-[4-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]butanoyl-[3-[4-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]butanoylamino]propyl]amino]butyl-[3-[4-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]butanoylamino]propyl]amino]-3-[bis(4-methoxyphenyl)-phenylmethoxy]-1-oxopropan-2-yl]oxy-4-oxobutanoic acid?

The InChIKey is HUIVVFUMRNQCIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C107H154N10O41/c1-65(118)113-94-100(152-74(10)127)97(149-71(7)124)82(61-145-68(4)121)156-104(94)142-58-23-18-33-86(130)108-49-26-36-89(133)111-52-29-56-116(91(135)38-28-51-110-88(132)35-20-25-60-144-106-96(115-67(3)120)102(154-76(12)129)99(151-73(9)126)84(158-106)63-147-70(6)123)54-21-22-55-117(103(139)85(155-93(138)48-47-92(136)137)64-148-107(77-31-16-15-17-32-77,78-39-43-80(140-13)44-40-78)79-41-45-81(141-14)46-42-79)57-30-53-112-90(134)37-27-50-109-87(131)34-19-24-59-143-105-95(114-66(2)119)101(153-75(11)128)98(150-72(8)125)83(157-105)62-146-69(5)122/h15-17,31-32,39-46,82-85,94-102,104-106H,18-30,33-38,47-64H2,1-14H3,(H,108,130)(H,109,131)(H,110,132)(H,111,133)(H,112,134)(H,113,118)(H,114,119)(H,115,120)(H,136,137).

What are the key properties of 4-[1-[4-[4-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]butanoyl-[3-[4-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]butanoylamino]propyl]amino]butyl-[3-[4-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]butanoylamino]propyl]amino]-3-[bis(4-methoxyphenyl)-phenylmethoxy]-1-oxopropan-2-yl]oxy-4-oxobutanoic acid?

4-[1-[4-[4-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]butanoyl-[3-[4-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]butanoylamino]propyl]amino]butyl-[3-[4-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]butanoylamino]propyl]amino]-3-[bis(4-methoxyphenyl)-phenylmethoxy]-1-oxopropan-2-yl]oxy-4-oxobutanoic acid has a molecular weight of 2236.44 g/mol, XLogP of 3.46, 71 rotatable bonds, 9 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[4-[4-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]butanoyl-[3-[4-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]butanoylamino]propyl]amino]butyl-[3-[4-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]butanoylamino]propyl]amino]-3-[bis(4-methoxyphenyl)-phenylmethoxy]-1-oxopropan-2-yl]oxy-4-oxobutanoic acid is sourced from PubChem (CID 166057597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).