[5-acetamido-6-[5-[[6-[[2-[[6-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]hexanoylamino]methyl]-2-[1-[6-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]piperidin-4-yl]-5-[(5-methyl-4-oxohexyl)amino]-5-oxopentyl]amino]-6-oxohexyl]amino]-5-oxopentoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate

C93H150N10O35 — CID 176808741

About [5-acetamido-6-[5-[[6-[[2-[[6-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]hexanoylamino]methyl]-2-[1-[6-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]piperidin-4-yl]-5-[(5-methyl-4-oxohexyl)amino]-5-oxopentyl]amino]-6-oxohexyl]amino]-5-oxopentoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate

[5-acetamido-6-[5-[[6-[[2-[[6-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]hexanoylamino]methyl]-2-[1-[6-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]piperidin-4-yl]-5-[(5-methyl-4-oxohexyl)amino]-5-oxopentyl]amino]-6-oxohexyl]amino]-5-oxopentoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate (PubChem CID 176808741) has the molecular formula C93H150N10O35 and a molecular weight of 1968.26 g/mol. Its IUPAC name is [5-acetamido-6-[5-[[6-[[2-[[6-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]hexanoylamino]methyl]-2-[1-[6-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]piperidin-4-yl]-5-[(5-methyl-4-oxohexyl)amino]-5-oxopentyl]amino]-6-oxohexyl]amino]-5-oxopentoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [5-acetamido-6-[5-[[6-[[2-[[6-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]hexanoylamino]methyl]-2-[1-[6-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]piperidin-4-yl]-5-[(5-methyl-4-oxohexyl)amino]-5-oxopentyl]amino]-6-oxohexyl]amino]-5-oxopentoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate
• PubChem CID: 176808741
• Molecular Formula: C93H150N10O35
• Molecular Weight: 1968.26 g/mol
• Exact Mass: 1967.03
• IUPAC Name: [5-acetamido-6-[5-[[6-[[2-[[6-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]hexanoylamino]methyl]-2-[1-[6-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]piperidin-4-yl]-5-[(5-methyl-4-oxohexyl)amino]-5-oxopentyl]amino]-6-oxohexyl]amino]-5-oxopentoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate
• SMILES: CC(=O)NC1C(OCCCCC(=O)NCCCCCC(=O)NCC(CCC(=O)NCCCC(=O)C(C)C)(CNC(=O)CCCCCNC(=O)CCCCOC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2NC(C)=O)C2CCN(C(=O)CCCCCNC(=O)CCCCOC3OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C3NC(C)=O)CC2)OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O
• InChI: InChI=1S/C93H150N10O35/c1-56(2)70(116)31-30-45-97-79(122)38-41-93(54-98-77(120)32-18-15-24-42-94-74(117)34-21-27-48-124-90-81(100-57(3)104)87(133-66(12)113)84(130-63(9)110)71(136-90)51-127-60(6)107,55-99-78(121)33-19-16-25-43-95-75(118)35-22-28-49-125-91-82(101-58(4)105)88(134-67(13)114)85(131-64(10)111)72(137-91)52-128-61(7)108)69-39-46-103(47-40-69)80(123)37-20-17-26-44-96-76(119)36-23-29-50-126-92-83(102-59(5)106)89(135-68(14)115)86(132-65(11)112)73(138-92)53-129-62(8)109/h56,69,71-73,81-92H,15-55H2,1-14H3,(H,94,117)(H,95,118)(H,96,119)(H,97,122)(H,98,120)(H,99,121)(H,100,104)(H,101,105)(H,102,106)
• InChIKey: UOYQXEBTKAMMRT-UHFFFAOYSA-N
• XLogP: 2.90
• TPSA: 591.36 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 35
• Rotatable Bonds: 64
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1968.26
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	35

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 [5-acetamido-6-[5-[[6-[[2-[[6-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]hexanoylamino]methyl]-2-[1-[6-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]piperidin-4-yl]-5-[(5-methyl-4-oxohexyl)amino]-5-oxopentyl]amino]-6-oxohexyl]amino]-5-oxopentoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate?

The IUPAC name of [5-acetamido-6-[5-[[6-[[2-[[6-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]hexanoylamino]methyl]-2-[1-[6-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]piperidin-4-yl]-5-[(5-methyl-4-oxohexyl)amino]-5-oxopentyl]amino]-6-oxohexyl]amino]-5-oxopentoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate (CID 176808741) is [5-acetamido-6-[5-[[6-[[2-[[6-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]hexanoylamino]methyl]-2-[1-[6-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]piperidin-4-yl]-5-[(5-methyl-4-oxohexyl)amino]-5-oxopentyl]amino]-6-oxohexyl]amino]-5-oxopentoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate.

What is the SMILES notation for [5-acetamido-6-[5-[[6-[[2-[[6-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]hexanoylamino]methyl]-2-[1-[6-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]piperidin-4-yl]-5-[(5-methyl-4-oxohexyl)amino]-5-oxopentyl]amino]-6-oxohexyl]amino]-5-oxopentoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate?

The canonical SMILES for [5-acetamido-6-[5-[[6-[[2-[[6-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]hexanoylamino]methyl]-2-[1-[6-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]piperidin-4-yl]-5-[(5-methyl-4-oxohexyl)amino]-5-oxopentyl]amino]-6-oxohexyl]amino]-5-oxopentoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate is CC(=O)NC1C(OCCCCC(=O)NCCCCCC(=O)NCC(CCC(=O)NCCCC(=O)C(C)C)(CNC(=O)CCCCCNC(=O)CCCCOC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2NC(C)=O)C2CCN(C(=O)CCCCCNC(=O)CCCCOC3OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C3NC(C)=O)CC2)OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O.

What is the InChIKey of [5-acetamido-6-[5-[[6-[[2-[[6-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]hexanoylamino]methyl]-2-[1-[6-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]piperidin-4-yl]-5-[(5-methyl-4-oxohexyl)amino]-5-oxopentyl]amino]-6-oxohexyl]amino]-5-oxopentoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate?

The InChIKey is UOYQXEBTKAMMRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C93H150N10O35/c1-56(2)70(116)31-30-45-97-79(122)38-41-93(54-98-77(120)32-18-15-24-42-94-74(117)34-21-27-48-124-90-81(100-57(3)104)87(133-66(12)113)84(130-63(9)110)71(136-90)51-127-60(6)107,55-99-78(121)33-19-16-25-43-95-75(118)35-22-28-49-125-91-82(101-58(4)105)88(134-67(13)114)85(131-64(10)111)72(137-91)52-128-61(7)108)69-39-46-103(47-40-69)80(123)37-20-17-26-44-96-76(119)36-23-29-50-126-92-83(102-59(5)106)89(135-68(14)115)86(132-65(11)112)73(138-92)53-129-62(8)109/h56,69,71-73,81-92H,15-55H2,1-14H3,(H,94,117)(H,95,118)(H,96,119)(H,97,122)(H,98,120)(H,99,121)(H,100,104)(H,101,105)(H,102,106).

What are the key properties of [5-acetamido-6-[5-[[6-[[2-[[6-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]hexanoylamino]methyl]-2-[1-[6-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]piperidin-4-yl]-5-[(5-methyl-4-oxohexyl)amino]-5-oxopentyl]amino]-6-oxohexyl]amino]-5-oxopentoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate?

[5-acetamido-6-[5-[[6-[[2-[[6-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]hexanoylamino]methyl]-2-[1-[6-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]piperidin-4-yl]-5-[(5-methyl-4-oxohexyl)amino]-5-oxopentyl]amino]-6-oxohexyl]amino]-5-oxopentoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate has a molecular weight of 1968.26 g/mol, XLogP of 2.90, 64 rotatable bonds, 9 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for [5-acetamido-6-[5-[[6-[[2-[[6-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]hexanoylamino]methyl]-2-[1-[6-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]piperidin-4-yl]-5-[(5-methyl-4-oxohexyl)amino]-5-oxopentyl]amino]-6-oxohexyl]amino]-5-oxopentoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 176808741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).