[5-acetamido-6-[2-[2-[6-[[2-[[1-[[6-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-6-oxohexyl]amino]-6-[[4-[but-3-ynoxy-[di(propan-2-yl)amino]phosphanyl]oxycyclohexanecarbonyl]amino]-1-oxohexan-2-yl]-[2-[[6-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-6-oxohexyl]amino]-2-oxoethyl]amino]acetyl]amino]hexanoylamino]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate

C99H163N12O39P — CID 134310133

About [5-acetamido-6-[2-[2-[6-[[2-[[1-[[6-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-6-oxohexyl]amino]-6-[[4-[but-3-ynoxy-[di(propan-2-yl)amino]phosphanyl]oxycyclohexanecarbonyl]amino]-1-oxohexan-2-yl]-[2-[[6-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-6-oxohexyl]amino]-2-oxoethyl]amino]acetyl]amino]hexanoylamino]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate

[5-acetamido-6-[2-[2-[6-[[2-[[1-[[6-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-6-oxohexyl]amino]-6-[[4-[but-3-ynoxy-[di(propan-2-yl)amino]phosphanyl]oxycyclohexanecarbonyl]amino]-1-oxohexan-2-yl]-[2-[[6-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-6-oxohexyl]amino]-2-oxoethyl]amino]acetyl]amino]hexanoylamino]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate (PubChem CID 134310133) has the molecular formula C99H163N12O39P and a molecular weight of 2176.41 g/mol. Its IUPAC name is [5-acetamido-6-[2-[2-[6-[[2-[[1-[[6-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-6-oxohexyl]amino]-6-[[4-[but-3-ynoxy-[di(propan-2-yl)amino]phosphanyl]oxycyclohexanecarbonyl]amino]-1-oxohexan-2-yl]-[2-[[6-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-6-oxohexyl]amino]-2-oxoethyl]amino]acetyl]amino]hexanoylamino]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [5-acetamido-6-[2-[2-[6-[[2-[[1-[[6-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-6-oxohexyl]amino]-6-[[4-[but-3-ynoxy-[di(propan-2-yl)amino]phosphanyl]oxycyclohexanecarbonyl]amino]-1-oxohexan-2-yl]-[2-[[6-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-6-oxohexyl]amino]-2-oxoethyl]amino]acetyl]amino]hexanoylamino]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate
• PubChem CID: 134310133
• Molecular Formula: C99H163N12O39P
• Molecular Weight: 2176.41 g/mol
• Exact Mass: 2175.09
• IUPAC Name: [5-acetamido-6-[2-[2-[6-[[2-[[1-[[6-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-6-oxohexyl]amino]-6-[[4-[but-3-ynoxy-[di(propan-2-yl)amino]phosphanyl]oxycyclohexanecarbonyl]amino]-1-oxohexan-2-yl]-[2-[[6-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-6-oxohexyl]amino]-2-oxoethyl]amino]acetyl]amino]hexanoylamino]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate
• SMILES: C#CCCOP(OC1CCC(C(=O)NCCCCC(C(=O)NCCCCCC(=O)NCCOCCOC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2NC(C)=O)N(CC(=O)NCCCCCC(=O)NCCOCCOC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2NC(C)=O)CC(=O)NCCCCCC(=O)NCCOCCOC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2NC(C)=O)CC1)N(C(C)C)C(C)C
• InChI: InChI=1S/C99H163N12O39P/c1-18-19-46-140-151(111(61(2)3)62(4)5)150-76-37-35-75(36-38-76)95(129)105-42-30-26-31-77(96(130)106-41-29-22-25-34-83(126)104-45-49-133-52-55-136-99-88(109-65(8)114)94(146-74(17)123)91(143-71(14)120)80(149-99)60-139-68(11)117)110(56-84(127)100-39-27-20-23-32-81(124)102-43-47-131-50-53-134-97-86(107-63(6)112)92(144-72(15)121)89(141-69(12)118)78(147-97)58-137-66(9)115)57-85(128)101-40-28-21-24-33-82(125)103-44-48-132-51-54-135-98-87(108-64(7)113)93(145-73(16)122)90(142-70(13)119)79(148-98)59-138-67(10)116/h1,61-62,75-80,86-94,97-99H,19-60H2,2-17H3,(H,100,127)(H,101,128)(H,102,124)(H,103,125)(H,104,126)(H,105,129)(H,106,130)(H,107,112)(H,108,113)(H,109,114)
• InChIKey: SYEAADIZTVQFQV-UHFFFAOYSA-N
• XLogP: 1.35
• TPSA: 635.71 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 41
• Rotatable Bonds: 74
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2176.41
LogP ≤ 5	1.35
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	41

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-acetamido-6-[2-[2-[6-[[2-[[1-[[6-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-6-oxohexyl]amino]-6-[[4-[but-3-ynoxy-[di(propan-2-yl)amino]phosphanyl]oxycyclohexanecarbonyl]amino]-1-oxohexan-2-yl]-[2-[[6-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-6-oxohexyl]amino]-2-oxoethyl]amino]acetyl]amino]hexanoylamino]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate?

The IUPAC name of [5-acetamido-6-[2-[2-[6-[[2-[[1-[[6-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-6-oxohexyl]amino]-6-[[4-[but-3-ynoxy-[di(propan-2-yl)amino]phosphanyl]oxycyclohexanecarbonyl]amino]-1-oxohexan-2-yl]-[2-[[6-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-6-oxohexyl]amino]-2-oxoethyl]amino]acetyl]amino]hexanoylamino]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate (CID 134310133) is [5-acetamido-6-[2-[2-[6-[[2-[[1-[[6-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-6-oxohexyl]amino]-6-[[4-[but-3-ynoxy-[di(propan-2-yl)amino]phosphanyl]oxycyclohexanecarbonyl]amino]-1-oxohexan-2-yl]-[2-[[6-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-6-oxohexyl]amino]-2-oxoethyl]amino]acetyl]amino]hexanoylamino]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate.

What is the SMILES notation for [5-acetamido-6-[2-[2-[6-[[2-[[1-[[6-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-6-oxohexyl]amino]-6-[[4-[but-3-ynoxy-[di(propan-2-yl)amino]phosphanyl]oxycyclohexanecarbonyl]amino]-1-oxohexan-2-yl]-[2-[[6-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-6-oxohexyl]amino]-2-oxoethyl]amino]acetyl]amino]hexanoylamino]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate?

The canonical SMILES for [5-acetamido-6-[2-[2-[6-[[2-[[1-[[6-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-6-oxohexyl]amino]-6-[[4-[but-3-ynoxy-[di(propan-2-yl)amino]phosphanyl]oxycyclohexanecarbonyl]amino]-1-oxohexan-2-yl]-[2-[[6-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-6-oxohexyl]amino]-2-oxoethyl]amino]acetyl]amino]hexanoylamino]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate is C#CCCOP(OC1CCC(C(=O)NCCCCC(C(=O)NCCCCCC(=O)NCCOCCOC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2NC(C)=O)N(CC(=O)NCCCCCC(=O)NCCOCCOC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2NC(C)=O)CC(=O)NCCCCCC(=O)NCCOCCOC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2NC(C)=O)CC1)N(C(C)C)C(C)C.

What is the InChIKey of [5-acetamido-6-[2-[2-[6-[[2-[[1-[[6-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-6-oxohexyl]amino]-6-[[4-[but-3-ynoxy-[di(propan-2-yl)amino]phosphanyl]oxycyclohexanecarbonyl]amino]-1-oxohexan-2-yl]-[2-[[6-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-6-oxohexyl]amino]-2-oxoethyl]amino]acetyl]amino]hexanoylamino]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate?

The InChIKey is SYEAADIZTVQFQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C99H163N12O39P/c1-18-19-46-140-151(111(61(2)3)62(4)5)150-76-37-35-75(36-38-76)95(129)105-42-30-26-31-77(96(130)106-41-29-22-25-34-83(126)104-45-49-133-52-55-136-99-88(109-65(8)114)94(146-74(17)123)91(143-71(14)120)80(149-99)60-139-68(11)117)110(56-84(127)100-39-27-20-23-32-81(124)102-43-47-131-50-53-134-97-86(107-63(6)112)92(144-72(15)121)89(141-69(12)118)78(147-97)58-137-66(9)115)57-85(128)101-40-28-21-24-33-82(125)103-44-48-132-51-54-135-98-87(108-64(7)113)93(145-73(16)122)90(142-70(13)119)79(148-98)59-138-67(10)116/h1,61-62,75-80,86-94,97-99H,19-60H2,2-17H3,(H,100,127)(H,101,128)(H,102,124)(H,103,125)(H,104,126)(H,105,129)(H,106,130)(H,107,112)(H,108,113)(H,109,114).

What are the key properties of [5-acetamido-6-[2-[2-[6-[[2-[[1-[[6-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-6-oxohexyl]amino]-6-[[4-[but-3-ynoxy-[di(propan-2-yl)amino]phosphanyl]oxycyclohexanecarbonyl]amino]-1-oxohexan-2-yl]-[2-[[6-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-6-oxohexyl]amino]-2-oxoethyl]amino]acetyl]amino]hexanoylamino]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate?

[5-acetamido-6-[2-[2-[6-[[2-[[1-[[6-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-6-oxohexyl]amino]-6-[[4-[but-3-ynoxy-[di(propan-2-yl)amino]phosphanyl]oxycyclohexanecarbonyl]amino]-1-oxohexan-2-yl]-[2-[[6-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-6-oxohexyl]amino]-2-oxoethyl]amino]acetyl]amino]hexanoylamino]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate has a molecular weight of 2176.41 g/mol, XLogP of 1.35, 74 rotatable bonds, 10 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for [5-acetamido-6-[2-[2-[6-[[2-[[1-[[6-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-6-oxohexyl]amino]-6-[[4-[but-3-ynoxy-[di(propan-2-yl)amino]phosphanyl]oxycyclohexanecarbonyl]amino]-1-oxohexan-2-yl]-[2-[[6-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-6-oxohexyl]amino]-2-oxoethyl]amino]acetyl]amino]hexanoylamino]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 134310133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).