[5-acetamido-6-[2-[2-[2-[[2-[[2-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-2-oxoethyl]-[5-[bis[2-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-4-[(4-hydroxycyclohexanecarbonyl)amino]-5-oxopentanoyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate

C100H157N11O52 — CID 134314419

About [5-acetamido-6-[2-[2-[2-[[2-[[2-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-2-oxoethyl]-[5-[bis[2-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-4-[(4-hydroxycyclohexanecarbonyl)amino]-5-oxopentanoyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate

[5-acetamido-6-[2-[2-[2-[[2-[[2-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-2-oxoethyl]-[5-[bis[2-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-4-[(4-hydroxycyclohexanecarbonyl)amino]-5-oxopentanoyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate (PubChem CID 134314419) has the molecular formula C100H157N11O52 and a molecular weight of 2345.38 g/mol. Its IUPAC name is [5-acetamido-6-[2-[2-[2-[[2-[[2-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-2-oxoethyl]-[5-[bis[2-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-4-[(4-hydroxycyclohexanecarbonyl)amino]-5-oxopentanoyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [5-acetamido-6-[2-[2-[2-[[2-[[2-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-2-oxoethyl]-[5-[bis[2-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-4-[(4-hydroxycyclohexanecarbonyl)amino]-5-oxopentanoyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate
• PubChem CID: 134314419
• Molecular Formula: C100H157N11O52
• Molecular Weight: 2345.38 g/mol
• Exact Mass: 2344.00
• IUPAC Name: [5-acetamido-6-[2-[2-[2-[[2-[[2-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-2-oxoethyl]-[5-[bis[2-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-4-[(4-hydroxycyclohexanecarbonyl)amino]-5-oxopentanoyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate
• SMILES: CC(=O)NC1C(OCCOCCOCCNC(=O)CN(CC(=O)NCCOCCOCCOC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2NC(C)=O)C(=O)CCC(NC(=O)C2CCC(O)CC2)C(=O)N(CC(=O)NCCOCCOCCOC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2NC(C)=O)CC(=O)NCCOCCOCCOC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2NC(C)=O)OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O
• InChI: InChI=1S/C100H157N11O52/c1-55(112)105-83-91(156-67(13)124)87(152-63(9)120)74(51-148-59(5)116)160-97(83)144-43-39-140-35-31-136-27-23-101-78(129)47-110(48-79(130)102-24-28-137-32-36-141-40-44-145-98-84(106-56(2)113)92(157-68(14)125)88(153-64(10)121)75(161-98)52-149-60(6)117)82(133)22-21-73(109-95(134)71-17-19-72(128)20-18-71)96(135)111(49-80(131)103-25-29-138-33-37-142-41-45-146-99-85(107-57(3)114)93(158-69(15)126)89(154-65(11)122)76(162-99)53-150-61(7)118)50-81(132)104-26-30-139-34-38-143-42-46-147-100-86(108-58(4)115)94(159-70(16)127)90(155-66(12)123)77(163-100)54-151-62(8)119/h71-77,83-94,97-100,128H,17-54H2,1-16H3,(H,101,129)(H,102,130)(H,103,131)(H,104,132)(H,105,112)(H,106,113)(H,107,114)(H,108,115)(H,109,134)
• InChIKey: ZFXVEJZXWRUEPZ-UHFFFAOYSA-N
• XLogP: -7.25
• TPSA: 786.03 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 52
• Rotatable Bonds: 74
• Heavy Atoms: 163
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2345.38
LogP ≤ 5	-7.25
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	52

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-[2-[2-[2-[[2-[[2-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-2-oxoethyl]-[5-[bis[2-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-4-[(4-hydroxycyclohexanecarbonyl)amino]-5-oxopentanoyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate?

The IUPAC name of [5-acetamido-6-[2-[2-[2-[[2-[[2-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-2-oxoethyl]-[5-[bis[2-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-4-[(4-hydroxycyclohexanecarbonyl)amino]-5-oxopentanoyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate (CID 134314419) is [5-acetamido-6-[2-[2-[2-[[2-[[2-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-2-oxoethyl]-[5-[bis[2-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-4-[(4-hydroxycyclohexanecarbonyl)amino]-5-oxopentanoyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate.

What is the SMILES notation for [5-acetamido-6-[2-[2-[2-[[2-[[2-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-2-oxoethyl]-[5-[bis[2-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-4-[(4-hydroxycyclohexanecarbonyl)amino]-5-oxopentanoyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate?

The canonical SMILES for [5-acetamido-6-[2-[2-[2-[[2-[[2-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-2-oxoethyl]-[5-[bis[2-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-4-[(4-hydroxycyclohexanecarbonyl)amino]-5-oxopentanoyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate is CC(=O)NC1C(OCCOCCOCCNC(=O)CN(CC(=O)NCCOCCOCCOC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2NC(C)=O)C(=O)CCC(NC(=O)C2CCC(O)CC2)C(=O)N(CC(=O)NCCOCCOCCOC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2NC(C)=O)CC(=O)NCCOCCOCCOC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2NC(C)=O)OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O.

What is the InChIKey of [5-acetamido-6-[2-[2-[2-[[2-[[2-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-2-oxoethyl]-[5-[bis[2-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-4-[(4-hydroxycyclohexanecarbonyl)amino]-5-oxopentanoyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate?

The InChIKey is ZFXVEJZXWRUEPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C100H157N11O52/c1-55(112)105-83-91(156-67(13)124)87(152-63(9)120)74(51-148-59(5)116)160-97(83)144-43-39-140-35-31-136-27-23-101-78(129)47-110(48-79(130)102-24-28-137-32-36-141-40-44-145-98-84(106-56(2)113)92(157-68(14)125)88(153-64(10)121)75(161-98)52-149-60(6)117)82(133)22-21-73(109-95(134)71-17-19-72(128)20-18-71)96(135)111(49-80(131)103-25-29-138-33-37-142-41-45-146-99-85(107-57(3)114)93(158-69(15)126)89(154-65(11)122)76(162-99)53-150-61(7)118)50-81(132)104-26-30-139-34-38-143-42-46-147-100-86(108-58(4)115)94(159-70(16)127)90(155-66(12)123)77(163-100)54-151-62(8)119/h71-77,83-94,97-100,128H,17-54H2,1-16H3,(H,101,129)(H,102,130)(H,103,131)(H,104,132)(H,105,112)(H,106,113)(H,107,114)(H,108,115)(H,109,134).

What are the key properties of [5-acetamido-6-[2-[2-[2-[[2-[[2-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-2-oxoethyl]-[5-[bis[2-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-4-[(4-hydroxycyclohexanecarbonyl)amino]-5-oxopentanoyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate?

[5-acetamido-6-[2-[2-[2-[[2-[[2-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-2-oxoethyl]-[5-[bis[2-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-4-[(4-hydroxycyclohexanecarbonyl)amino]-5-oxopentanoyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate has a molecular weight of 2345.38 g/mol, XLogP of -7.25, 74 rotatable bonds, 10 hydrogen bond donors, and 52 hydrogen bond acceptors.

Where does this data come from?

All data for [5-acetamido-6-[2-[2-[2-[[2-[[2-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-2-oxoethyl]-[5-[bis[2-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-4-[(4-hydroxycyclohexanecarbonyl)amino]-5-oxopentanoyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 134314419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).