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

C80H126N9O37P — CID 139428137

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

[5-acetamido-6-[2-[2-[2-[[2-[[1-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyphenyl]-1-oxopropan-2-yl]-[2-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate (PubChem CID 139428137) has the molecular formula C80H126N9O37P and a molecular weight of 1836.89 g/mol. Its IUPAC name is [5-acetamido-6-[2-[2-[2-[[2-[[1-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyphenyl]-1-oxopropan-2-yl]-[2-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [5-acetamido-6-[2-[2-[2-[[2-[[1-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyphenyl]-1-oxopropan-2-yl]-[2-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate
• PubChem CID: 139428137
• Molecular Formula: C80H126N9O37P
• Molecular Weight: 1836.89 g/mol
• Exact Mass: 1835.80
• IUPAC Name: [5-acetamido-6-[2-[2-[2-[[2-[[1-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyphenyl]-1-oxopropan-2-yl]-[2-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-2-oxoethyl]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(Cc2ccc(OP(OCCC#N)N(C(C)C)C(C)C)cc2)C(=O)NCCOCCOCCOC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2NC(C)=O)OC(CO)C(OC(C)=O)C1OC(C)=O
• InChI: InChI=1S/C80H126N9O37P/c1-47(2)89(48(3)4)127(116-25-16-21-81)126-61-19-17-60(18-20-61)41-62(77(104)84-24-28-107-31-34-110-37-40-113-80-70(87-51(7)93)76(122-59(15)101)73(119-56(12)98)65(125-80)46-115-53(9)95)88(42-66(102)82-22-26-105-29-32-108-35-38-111-78-68(85-49(5)91)74(120-57(13)99)71(117-54(10)96)63(44-90)123-78)43-67(103)83-23-27-106-30-33-109-36-39-112-79-69(86-50(6)92)75(121-58(14)100)72(118-55(11)97)64(124-79)45-114-52(8)94/h17-20,47-48,62-65,68-76,78-80,90H,16,22-46H2,1-15H3,(H,82,102)(H,83,103)(H,84,104)(H,85,91)(H,86,92)(H,87,93)
• InChIKey: SUQQRXXQMTYVSB-UHFFFAOYSA-N
• XLogP: -1.55
• TPSA: 564.72 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 40
• Rotatable Bonds: 60
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1836.89
LogP ≤ 5	-1.55
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	40

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-[[2-[[1-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyphenyl]-1-oxopropan-2-yl]-[2-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate?

The IUPAC name of [5-acetamido-6-[2-[2-[2-[[2-[[1-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyphenyl]-1-oxopropan-2-yl]-[2-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate (CID 139428137) is [5-acetamido-6-[2-[2-[2-[[2-[[1-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyphenyl]-1-oxopropan-2-yl]-[2-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-2-oxoethyl]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-[[1-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyphenyl]-1-oxopropan-2-yl]-[2-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate?

The canonical SMILES for [5-acetamido-6-[2-[2-[2-[[2-[[1-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyphenyl]-1-oxopropan-2-yl]-[2-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-2-oxoethyl]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(Cc2ccc(OP(OCCC#N)N(C(C)C)C(C)C)cc2)C(=O)NCCOCCOCCOC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2NC(C)=O)OC(CO)C(OC(C)=O)C1OC(C)=O.

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

The InChIKey is SUQQRXXQMTYVSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H126N9O37P/c1-47(2)89(48(3)4)127(116-25-16-21-81)126-61-19-17-60(18-20-61)41-62(77(104)84-24-28-107-31-34-110-37-40-113-80-70(87-51(7)93)76(122-59(15)101)73(119-56(12)98)65(125-80)46-115-53(9)95)88(42-66(102)82-22-26-105-29-32-108-35-38-111-78-68(85-49(5)91)74(120-57(13)99)71(117-54(10)96)63(44-90)123-78)43-67(103)83-23-27-106-30-33-109-36-39-112-79-69(86-50(6)92)75(121-58(14)100)72(118-55(11)97)64(124-79)45-114-52(8)94/h17-20,47-48,62-65,68-76,78-80,90H,16,22-46H2,1-15H3,(H,82,102)(H,83,103)(H,84,104)(H,85,91)(H,86,92)(H,87,93).

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

[5-acetamido-6-[2-[2-[2-[[2-[[1-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyphenyl]-1-oxopropan-2-yl]-[2-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate has a molecular weight of 1836.89 g/mol, XLogP of -1.55, 60 rotatable bonds, 7 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for [5-acetamido-6-[2-[2-[2-[[2-[[1-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyphenyl]-1-oxopropan-2-yl]-[2-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 139428137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).