[5-acetamido-6-[2-[2-[[2-[[2-[2-[2-[[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxymethoxy]ethoxy]ethylamino]-2-oxoethyl]-[5-[bis[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-oxoethyl]amino]-4-[[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxybenzoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate

C102H154N13O50P — CID 153255811

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

[5-acetamido-6-[2-[2-[[2-[[2-[2-[2-[[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxymethoxy]ethoxy]ethylamino]-2-oxoethyl]-[5-[bis[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-oxoethyl]amino]-4-[[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxybenzoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate (PubChem CID 153255811) has the molecular formula C102H154N13O50P and a molecular weight of 2393.37 g/mol. Its IUPAC name is [5-acetamido-6-[2-[2-[[2-[[2-[2-[2-[[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxymethoxy]ethoxy]ethylamino]-2-oxoethyl]-[5-[bis[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-oxoethyl]amino]-4-[[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxybenzoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [5-acetamido-6-[2-[2-[[2-[[2-[2-[2-[[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxymethoxy]ethoxy]ethylamino]-2-oxoethyl]-[5-[bis[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-oxoethyl]amino]-4-[[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxybenzoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate
• PubChem CID: 153255811
• Molecular Formula: C102H154N13O50P
• Molecular Weight: 2393.37 g/mol
• Exact Mass: 2391.96
• IUPAC Name: [5-acetamido-6-[2-[2-[[2-[[2-[2-[2-[[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxymethoxy]ethoxy]ethylamino]-2-oxoethyl]-[5-[bis[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-oxoethyl]amino]-4-[[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxybenzoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate
• SMILES: CC(=O)NC1C(OCCOCCNC(=O)CN(CC(=O)NCCOCCOCOC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2NC(C)=O)C(=O)CCC(NC(=O)c2ccc(OP(OCCC#N)N(C(C)C)C(C)C)cc2)C(=O)N(CC(=O)NCCOCCOC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2NC(C)=O)CC(=O)NCCOCCOC2OC(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/C102H154N13O50P/c1-55(2)115(56(3)4)166(152-33-21-28-103)165-74-24-22-73(23-25-74)97(137)112-75(98(138)114(48-82(134)106-31-36-141-41-44-145-100-86(109-58(6)117)94(158-70(18)129)90(154-66(14)125)77(162-100)51-148-62(10)121)49-83(135)107-32-37-142-42-45-146-101-87(110-59(7)118)95(159-71(19)130)91(155-67(15)126)78(163-101)52-149-63(11)122)26-27-84(136)113(47-81(133)105-30-35-140-40-43-144-99-85(108-57(5)116)93(157-69(17)128)89(153-65(13)124)76(161-99)50-147-61(9)120)46-80(132)104-29-34-139-38-39-143-54-151-102-88(111-60(8)119)96(160-72(20)131)92(156-68(16)127)79(164-102)53-150-64(12)123/h22-25,55-56,75-79,85-96,99-102H,21,26-27,29-54H2,1-20H3,(H,104,132)(H,105,133)(H,106,134)(H,107,135)(H,108,116)(H,109,117)(H,110,118)(H,111,119)(H,112,137)
• InChIKey: WUFXCVOWKXFHME-UHFFFAOYSA-N
• XLogP: -3.93
• TPSA: 783.60 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 52
• Rotatable Bonds: 72
• Heavy Atoms: 166
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2393.37
LogP ≤ 5	-3.93
H-Bond Donors ≤ 5	9
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'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-acetamido-6-[2-[2-[[2-[[2-[2-[2-[[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxymethoxy]ethoxy]ethylamino]-2-oxoethyl]-[5-[bis[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-oxoethyl]amino]-4-[[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxybenzoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate?

The IUPAC name of [5-acetamido-6-[2-[2-[[2-[[2-[2-[2-[[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxymethoxy]ethoxy]ethylamino]-2-oxoethyl]-[5-[bis[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-oxoethyl]amino]-4-[[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxybenzoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate (CID 153255811) is [5-acetamido-6-[2-[2-[[2-[[2-[2-[2-[[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxymethoxy]ethoxy]ethylamino]-2-oxoethyl]-[5-[bis[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-oxoethyl]amino]-4-[[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxybenzoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate.

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

The canonical SMILES for [5-acetamido-6-[2-[2-[[2-[[2-[2-[2-[[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxymethoxy]ethoxy]ethylamino]-2-oxoethyl]-[5-[bis[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-oxoethyl]amino]-4-[[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxybenzoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate is CC(=O)NC1C(OCCOCCNC(=O)CN(CC(=O)NCCOCCOCOC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2NC(C)=O)C(=O)CCC(NC(=O)c2ccc(OP(OCCC#N)N(C(C)C)C(C)C)cc2)C(=O)N(CC(=O)NCCOCCOC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2NC(C)=O)CC(=O)NCCOCCOC2OC(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-[[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxymethoxy]ethoxy]ethylamino]-2-oxoethyl]-[5-[bis[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-oxoethyl]amino]-4-[[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxybenzoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate?

The InChIKey is WUFXCVOWKXFHME-UHFFFAOYSA-N. The full InChI is InChI=1S/C102H154N13O50P/c1-55(2)115(56(3)4)166(152-33-21-28-103)165-74-24-22-73(23-25-74)97(137)112-75(98(138)114(48-82(134)106-31-36-141-41-44-145-100-86(109-58(6)117)94(158-70(18)129)90(154-66(14)125)77(162-100)51-148-62(10)121)49-83(135)107-32-37-142-42-45-146-101-87(110-59(7)118)95(159-71(19)130)91(155-67(15)126)78(163-101)52-149-63(11)122)26-27-84(136)113(47-81(133)105-30-35-140-40-43-144-99-85(108-57(5)116)93(157-69(17)128)89(153-65(13)124)76(161-99)50-147-61(9)120)46-80(132)104-29-34-139-38-39-143-54-151-102-88(111-60(8)119)96(160-72(20)131)92(156-68(16)127)79(164-102)53-150-64(12)123/h22-25,55-56,75-79,85-96,99-102H,21,26-27,29-54H2,1-20H3,(H,104,132)(H,105,133)(H,106,134)(H,107,135)(H,108,116)(H,109,117)(H,110,118)(H,111,119)(H,112,137).

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

[5-acetamido-6-[2-[2-[[2-[[2-[2-[2-[[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxymethoxy]ethoxy]ethylamino]-2-oxoethyl]-[5-[bis[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-oxoethyl]amino]-4-[[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxybenzoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate has a molecular weight of 2393.37 g/mol, XLogP of -3.93, 72 rotatable bonds, 9 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-[[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxymethoxy]ethoxy]ethylamino]-2-oxoethyl]-[5-[bis[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-oxoethyl]amino]-4-[[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxybenzoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 153255811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).