[5-acetamido-6-[2-[2-[[4-[3-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropyl]-7-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(3-oxobutyl)oxan-2-yl]oxyethoxy]ethylamino]-4-[[4-[but-3-ynoxy-[di(propan-2-yl)amino]phosphanyl]oxybenzoyl]amino]-7-oxoheptanoyl]amino]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate

C82H125N8O35P — CID 163870331

About [5-acetamido-6-[2-[2-[[4-[3-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropyl]-7-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(3-oxobutyl)oxan-2-yl]oxyethoxy]ethylamino]-4-[[4-[but-3-ynoxy-[di(propan-2-yl)amino]phosphanyl]oxybenzoyl]amino]-7-oxoheptanoyl]amino]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate

[5-acetamido-6-[2-[2-[[4-[3-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropyl]-7-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(3-oxobutyl)oxan-2-yl]oxyethoxy]ethylamino]-4-[[4-[but-3-ynoxy-[di(propan-2-yl)amino]phosphanyl]oxybenzoyl]amino]-7-oxoheptanoyl]amino]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate (PubChem CID 163870331) has the molecular formula C82H125N8O35P and a molecular weight of 1813.90 g/mol. Its IUPAC name is [5-acetamido-6-[2-[2-[[4-[3-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropyl]-7-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(3-oxobutyl)oxan-2-yl]oxyethoxy]ethylamino]-4-[[4-[but-3-ynoxy-[di(propan-2-yl)amino]phosphanyl]oxybenzoyl]amino]-7-oxoheptanoyl]amino]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [5-acetamido-6-[2-[2-[[4-[3-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropyl]-7-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(3-oxobutyl)oxan-2-yl]oxyethoxy]ethylamino]-4-[[4-[but-3-ynoxy-[di(propan-2-yl)amino]phosphanyl]oxybenzoyl]amino]-7-oxoheptanoyl]amino]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate
• PubChem CID: 163870331
• Molecular Formula: C82H125N8O35P
• Molecular Weight: 1813.90 g/mol
• Exact Mass: 1812.80
• IUPAC Name: [5-acetamido-6-[2-[2-[[4-[3-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropyl]-7-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(3-oxobutyl)oxan-2-yl]oxyethoxy]ethylamino]-4-[[4-[but-3-ynoxy-[di(propan-2-yl)amino]phosphanyl]oxybenzoyl]amino]-7-oxoheptanoyl]amino]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate
• SMILES: C#CCCOP(Oc1ccc(C(=O)NC(CCC(=O)NCCOCCOC2OC(CCC(C)=O)C(OC(C)=O)C(OC(C)=O)C2NC(C)=O)(CCC(=O)NCCOCCOC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2NC(C)=O)CCC(=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/C82H125N8O35P/c1-18-19-35-115-126(90(47(2)3)48(4)5)125-62-23-21-61(22-24-62)78(106)89-82(29-26-66(103)83-32-36-107-39-42-110-79-69(86-50(7)92)75(119-58(15)100)72(116-55(12)97)63(122-79)25-20-49(6)91,30-27-67(104)84-33-37-108-40-43-111-80-70(87-51(8)93)76(120-59(16)101)73(117-56(13)98)64(123-80)45-113-53(10)95)31-28-68(105)85-34-38-109-41-44-112-81-71(88-52(9)94)77(121-60(17)102)74(118-57(14)99)65(124-81)46-114-54(11)96/h1,21-24,47-48,63-65,69-77,79-81H,19-20,25-46H2,2-17H3,(H,83,103)(H,84,104)(H,85,105)(H,86,92)(H,87,93)(H,88,94)(H,89,106)
• InChIKey: AFDGNHTXQKBQPD-UHFFFAOYSA-N
• XLogP: 1.48
• TPSA: 535.94 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 36
• Rotatable Bonds: 56
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1813.90
LogP ≤ 5	1.48
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	36

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-[[4-[3-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropyl]-7-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(3-oxobutyl)oxan-2-yl]oxyethoxy]ethylamino]-4-[[4-[but-3-ynoxy-[di(propan-2-yl)amino]phosphanyl]oxybenzoyl]amino]-7-oxoheptanoyl]amino]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate?

The IUPAC name of [5-acetamido-6-[2-[2-[[4-[3-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropyl]-7-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(3-oxobutyl)oxan-2-yl]oxyethoxy]ethylamino]-4-[[4-[but-3-ynoxy-[di(propan-2-yl)amino]phosphanyl]oxybenzoyl]amino]-7-oxoheptanoyl]amino]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate (CID 163870331) is [5-acetamido-6-[2-[2-[[4-[3-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropyl]-7-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(3-oxobutyl)oxan-2-yl]oxyethoxy]ethylamino]-4-[[4-[but-3-ynoxy-[di(propan-2-yl)amino]phosphanyl]oxybenzoyl]amino]-7-oxoheptanoyl]amino]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate.

What is the SMILES notation for [5-acetamido-6-[2-[2-[[4-[3-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropyl]-7-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(3-oxobutyl)oxan-2-yl]oxyethoxy]ethylamino]-4-[[4-[but-3-ynoxy-[di(propan-2-yl)amino]phosphanyl]oxybenzoyl]amino]-7-oxoheptanoyl]amino]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate?

The canonical SMILES for [5-acetamido-6-[2-[2-[[4-[3-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropyl]-7-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(3-oxobutyl)oxan-2-yl]oxyethoxy]ethylamino]-4-[[4-[but-3-ynoxy-[di(propan-2-yl)amino]phosphanyl]oxybenzoyl]amino]-7-oxoheptanoyl]amino]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate is C#CCCOP(Oc1ccc(C(=O)NC(CCC(=O)NCCOCCOC2OC(CCC(C)=O)C(OC(C)=O)C(OC(C)=O)C2NC(C)=O)(CCC(=O)NCCOCCOC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2NC(C)=O)CCC(=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-[[4-[3-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropyl]-7-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(3-oxobutyl)oxan-2-yl]oxyethoxy]ethylamino]-4-[[4-[but-3-ynoxy-[di(propan-2-yl)amino]phosphanyl]oxybenzoyl]amino]-7-oxoheptanoyl]amino]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate?

The InChIKey is AFDGNHTXQKBQPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H125N8O35P/c1-18-19-35-115-126(90(47(2)3)48(4)5)125-62-23-21-61(22-24-62)78(106)89-82(29-26-66(103)83-32-36-107-39-42-110-79-69(86-50(7)92)75(119-58(15)100)72(116-55(12)97)63(122-79)25-20-49(6)91,30-27-67(104)84-33-37-108-40-43-111-80-70(87-51(8)93)76(120-59(16)101)73(117-56(13)98)64(123-80)45-113-53(10)95)31-28-68(105)85-34-38-109-41-44-112-81-71(88-52(9)94)77(121-60(17)102)74(118-57(14)99)65(124-81)46-114-54(11)96/h1,21-24,47-48,63-65,69-77,79-81H,19-20,25-46H2,2-17H3,(H,83,103)(H,84,104)(H,85,105)(H,86,92)(H,87,93)(H,88,94)(H,89,106).

What are the key properties of [5-acetamido-6-[2-[2-[[4-[3-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropyl]-7-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(3-oxobutyl)oxan-2-yl]oxyethoxy]ethylamino]-4-[[4-[but-3-ynoxy-[di(propan-2-yl)amino]phosphanyl]oxybenzoyl]amino]-7-oxoheptanoyl]amino]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate?

[5-acetamido-6-[2-[2-[[4-[3-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropyl]-7-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(3-oxobutyl)oxan-2-yl]oxyethoxy]ethylamino]-4-[[4-[but-3-ynoxy-[di(propan-2-yl)amino]phosphanyl]oxybenzoyl]amino]-7-oxoheptanoyl]amino]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate has a molecular weight of 1813.90 g/mol, XLogP of 1.48, 56 rotatable bonds, 7 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for [5-acetamido-6-[2-[2-[[4-[3-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropyl]-7-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(3-oxobutyl)oxan-2-yl]oxyethoxy]ethylamino]-4-[[4-[but-3-ynoxy-[di(propan-2-yl)amino]phosphanyl]oxybenzoyl]amino]-7-oxoheptanoyl]amino]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 163870331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).