[5-acetamido-6-[2-[2-[[2-[[1-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-[4-[[[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxycyclohexanecarbonyl]amino]methyl]phenyl]-1-oxopropan-2-yl]-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-oxoethyl]amino]acetyl]amino]ethoxy]ethoxy]-3-acetyloxy-4-(2-oxopropyl)oxan-2-yl]methyl acetate

C85H131N10O35P — CID 162712404

About [5-acetamido-6-[2-[2-[[2-[[1-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-[4-[[[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxycyclohexanecarbonyl]amino]methyl]phenyl]-1-oxopropan-2-yl]-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-oxoethyl]amino]acetyl]amino]ethoxy]ethoxy]-3-acetyloxy-4-(2-oxopropyl)oxan-2-yl]methyl acetate

[5-acetamido-6-[2-[2-[[2-[[1-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-[4-[[[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxycyclohexanecarbonyl]amino]methyl]phenyl]-1-oxopropan-2-yl]-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-oxoethyl]amino]acetyl]amino]ethoxy]ethoxy]-3-acetyloxy-4-(2-oxopropyl)oxan-2-yl]methyl acetate (PubChem CID 162712404) has the molecular formula C85H131N10O35P and a molecular weight of 1883.99 g/mol. Its IUPAC name is [5-acetamido-6-[2-[2-[[2-[[1-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-[4-[[[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxycyclohexanecarbonyl]amino]methyl]phenyl]-1-oxopropan-2-yl]-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-oxoethyl]amino]acetyl]amino]ethoxy]ethoxy]-3-acetyloxy-4-(2-oxopropyl)oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [5-acetamido-6-[2-[2-[[2-[[1-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-[4-[[[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxycyclohexanecarbonyl]amino]methyl]phenyl]-1-oxopropan-2-yl]-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-oxoethyl]amino]acetyl]amino]ethoxy]ethoxy]-3-acetyloxy-4-(2-oxopropyl)oxan-2-yl]methyl acetate
• PubChem CID: 162712404
• Molecular Formula: C85H131N10O35P
• Molecular Weight: 1883.99 g/mol
• Exact Mass: 1882.85
• IUPAC Name: [5-acetamido-6-[2-[2-[[2-[[1-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-[4-[[[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxycyclohexanecarbonyl]amino]methyl]phenyl]-1-oxopropan-2-yl]-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-oxoethyl]amino]acetyl]amino]ethoxy]ethoxy]-3-acetyloxy-4-(2-oxopropyl)oxan-2-yl]methyl acetate
• SMILES: CC(=O)CC1C(NC(C)=O)C(OCCOCCNC(=O)CN(CC(=O)NCCOCCOC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2NC(C)=O)C(Cc2ccc(CNC(=O)C3CCC(OP(OCCC#N)N(C(C)C)C(C)C)CC3)cc2)C(=O)NCCOCCOC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2NC(C)=O)OC(COC(C)=O)C1OC(C)=O
• InChI: InChI=1S/C85H131N10O35P/c1-48(2)95(49(3)4)131(121-30-17-26-86)130-65-24-22-64(23-25-65)81(110)90-42-63-20-18-62(19-21-63)41-67(82(111)89-29-33-114-36-39-117-85-75(93-53(8)99)80(126-61(16)107)78(124-59(14)105)70(129-85)47-120-56(11)102)94(43-71(108)87-27-31-112-34-37-115-83-73(91-51(6)97)66(40-50(5)96)76(122-57(12)103)68(127-83)45-118-54(9)100)44-72(109)88-28-32-113-35-38-116-84-74(92-52(7)98)79(125-60(15)106)77(123-58(13)104)69(128-84)46-119-55(10)101/h18-21,48-49,64-70,73-80,83-85H,17,22-25,27-47H2,1-16H3,(H,87,108)(H,88,109)(H,89,111)(H,90,110)(H,91,97)(H,92,98)(H,93,99)
• InChIKey: QYTAZTHGHIGUNR-UHFFFAOYSA-N
• XLogP: 0.45
• TPSA: 562.97 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 38
• Rotatable Bonds: 56
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1883.99
LogP ≤ 5	0.45
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	38

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'}

Frequently Asked Questions

What is the IUPAC name of [5-acetamido-6-[2-[2-[[2-[[1-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-[4-[[[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxycyclohexanecarbonyl]amino]methyl]phenyl]-1-oxopropan-2-yl]-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-oxoethyl]amino]acetyl]amino]ethoxy]ethoxy]-3-acetyloxy-4-(2-oxopropyl)oxan-2-yl]methyl acetate?

The IUPAC name of [5-acetamido-6-[2-[2-[[2-[[1-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-[4-[[[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxycyclohexanecarbonyl]amino]methyl]phenyl]-1-oxopropan-2-yl]-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-oxoethyl]amino]acetyl]amino]ethoxy]ethoxy]-3-acetyloxy-4-(2-oxopropyl)oxan-2-yl]methyl acetate (CID 162712404) is [5-acetamido-6-[2-[2-[[2-[[1-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-[4-[[[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxycyclohexanecarbonyl]amino]methyl]phenyl]-1-oxopropan-2-yl]-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-oxoethyl]amino]acetyl]amino]ethoxy]ethoxy]-3-acetyloxy-4-(2-oxopropyl)oxan-2-yl]methyl acetate.

What is the SMILES notation for [5-acetamido-6-[2-[2-[[2-[[1-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-[4-[[[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxycyclohexanecarbonyl]amino]methyl]phenyl]-1-oxopropan-2-yl]-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-oxoethyl]amino]acetyl]amino]ethoxy]ethoxy]-3-acetyloxy-4-(2-oxopropyl)oxan-2-yl]methyl acetate?

The canonical SMILES for [5-acetamido-6-[2-[2-[[2-[[1-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-[4-[[[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxycyclohexanecarbonyl]amino]methyl]phenyl]-1-oxopropan-2-yl]-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-oxoethyl]amino]acetyl]amino]ethoxy]ethoxy]-3-acetyloxy-4-(2-oxopropyl)oxan-2-yl]methyl acetate is CC(=O)CC1C(NC(C)=O)C(OCCOCCNC(=O)CN(CC(=O)NCCOCCOC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2NC(C)=O)C(Cc2ccc(CNC(=O)C3CCC(OP(OCCC#N)N(C(C)C)C(C)C)CC3)cc2)C(=O)NCCOCCOC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2NC(C)=O)OC(COC(C)=O)C1OC(C)=O.

What is the InChIKey of [5-acetamido-6-[2-[2-[[2-[[1-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-[4-[[[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxycyclohexanecarbonyl]amino]methyl]phenyl]-1-oxopropan-2-yl]-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-oxoethyl]amino]acetyl]amino]ethoxy]ethoxy]-3-acetyloxy-4-(2-oxopropyl)oxan-2-yl]methyl acetate?

The InChIKey is QYTAZTHGHIGUNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C85H131N10O35P/c1-48(2)95(49(3)4)131(121-30-17-26-86)130-65-24-22-64(23-25-65)81(110)90-42-63-20-18-62(19-21-63)41-67(82(111)89-29-33-114-36-39-117-85-75(93-53(8)99)80(126-61(16)107)78(124-59(14)105)70(129-85)47-120-56(11)102)94(43-71(108)87-27-31-112-34-37-115-83-73(91-51(6)97)66(40-50(5)96)76(122-57(12)103)68(127-83)45-118-54(9)100)44-72(109)88-28-32-113-35-38-116-84-74(92-52(7)98)79(125-60(15)106)77(123-58(13)104)69(128-84)46-119-55(10)101/h18-21,48-49,64-70,73-80,83-85H,17,22-25,27-47H2,1-16H3,(H,87,108)(H,88,109)(H,89,111)(H,90,110)(H,91,97)(H,92,98)(H,93,99).

What are the key properties of [5-acetamido-6-[2-[2-[[2-[[1-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-[4-[[[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxycyclohexanecarbonyl]amino]methyl]phenyl]-1-oxopropan-2-yl]-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-oxoethyl]amino]acetyl]amino]ethoxy]ethoxy]-3-acetyloxy-4-(2-oxopropyl)oxan-2-yl]methyl acetate?

[5-acetamido-6-[2-[2-[[2-[[1-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-[4-[[[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxycyclohexanecarbonyl]amino]methyl]phenyl]-1-oxopropan-2-yl]-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-oxoethyl]amino]acetyl]amino]ethoxy]ethoxy]-3-acetyloxy-4-(2-oxopropyl)oxan-2-yl]methyl acetate has a molecular weight of 1883.99 g/mol, XLogP of 0.45, 56 rotatable bonds, 7 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for [5-acetamido-6-[2-[2-[[2-[[1-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-[4-[[[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxycyclohexanecarbonyl]amino]methyl]phenyl]-1-oxopropan-2-yl]-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-oxoethyl]amino]acetyl]amino]ethoxy]ethoxy]-3-acetyloxy-4-(2-oxopropyl)oxan-2-yl]methyl acetate is sourced from PubChem (CID 162712404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).