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

C109H174N13O53P — CID 138645150

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

[5-acetamido-6-[2-[2-[2-[[2-[[2-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(2-oxopropoxy)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-2-oxoethyl]-[5-[bis[2-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-4-[[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxycyclohexanecarbonyl]amino]-5-oxopentanoyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate (PubChem CID 138645150) has the molecular formula C109H174N13O53P and a molecular weight of 2545.60 g/mol. Its IUPAC name is [5-acetamido-6-[2-[2-[2-[[2-[[2-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(2-oxopropoxy)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-2-oxoethyl]-[5-[bis[2-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-4-[[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxycyclohexanecarbonyl]amino]-5-oxopentanoyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [5-acetamido-6-[2-[2-[2-[[2-[[2-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(2-oxopropoxy)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-2-oxoethyl]-[5-[bis[2-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-4-[[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxycyclohexanecarbonyl]amino]-5-oxopentanoyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate
• PubChem CID: 138645150
• Molecular Formula: C109H174N13O53P
• Molecular Weight: 2545.60 g/mol
• Exact Mass: 2544.11
• IUPAC Name: [5-acetamido-6-[2-[2-[2-[[2-[[2-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(2-oxopropoxy)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-2-oxoethyl]-[5-[bis[2-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-4-[[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxycyclohexanecarbonyl]amino]-5-oxopentanoyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate
• SMILES: CC(=O)COC1OC(OCCOCCOCCNC(=O)CN(CC(=O)NCCOCCOCCOC2OC(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)NCCOCCOCCOC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2NC(C)=O)CC(=O)NCCOCCOCCOC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2NC(C)=O)C(NC(C)=O)C(OC(C)=O)C1OC(C)=O
• InChI: InChI=1S/C109H174N13O53P/c1-62(2)122(63(3)4)176(162-33-21-28-110)175-81-24-22-80(23-25-81)103(144)119-82(104(145)121(56-88(141)113-31-36-148-39-43-151-47-51-155-106-92(116-66(7)125)99(167-76(17)135)96(164-73(14)132)84(172-106)60-159-70(11)129)57-89(142)114-32-37-149-40-44-152-48-52-156-107-93(117-67(8)126)100(168-77(18)136)97(165-74(15)133)85(173-107)61-160-71(12)130)26-27-90(143)120(54-86(139)111-29-34-146-38-42-150-46-50-154-105-91(115-65(6)124)98(166-75(16)134)95(163-72(13)131)83(171-105)59-158-69(10)128)55-87(140)112-30-35-147-41-45-153-49-53-157-108-94(118-68(9)127)101(169-78(19)137)102(170-79(20)138)109(174-108)161-58-64(5)123/h62-63,80-85,91-102,105-109H,21-27,29-61H2,1-20H3,(H,111,139)(H,112,140)(H,113,141)(H,114,142)(H,115,124)(H,116,125)(H,117,126)(H,118,127)(H,119,144)
• InChIKey: DYHGICLXTFHQEZ-UHFFFAOYSA-N
• XLogP: -3.95
• TPSA: 811.29 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 55
• Rotatable Bonds: 83
• Heavy Atoms: 176
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2545.60
LogP ≤ 5	-3.95
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	55

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

The IUPAC name of [5-acetamido-6-[2-[2-[2-[[2-[[2-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(2-oxopropoxy)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-2-oxoethyl]-[5-[bis[2-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-4-[[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxycyclohexanecarbonyl]amino]-5-oxopentanoyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate (CID 138645150) is [5-acetamido-6-[2-[2-[2-[[2-[[2-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(2-oxopropoxy)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-2-oxoethyl]-[5-[bis[2-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-4-[[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxycyclohexanecarbonyl]amino]-5-oxopentanoyl]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-[[2-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(2-oxopropoxy)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-2-oxoethyl]-[5-[bis[2-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-4-[[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxycyclohexanecarbonyl]amino]-5-oxopentanoyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate?

The canonical SMILES for [5-acetamido-6-[2-[2-[2-[[2-[[2-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(2-oxopropoxy)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-2-oxoethyl]-[5-[bis[2-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-4-[[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxycyclohexanecarbonyl]amino]-5-oxopentanoyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate is CC(=O)COC1OC(OCCOCCOCCNC(=O)CN(CC(=O)NCCOCCOCCOC2OC(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)NCCOCCOCCOC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2NC(C)=O)CC(=O)NCCOCCOCCOC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2NC(C)=O)C(NC(C)=O)C(OC(C)=O)C1OC(C)=O.

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

The InChIKey is DYHGICLXTFHQEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C109H174N13O53P/c1-62(2)122(63(3)4)176(162-33-21-28-110)175-81-24-22-80(23-25-81)103(144)119-82(104(145)121(56-88(141)113-31-36-148-39-43-151-47-51-155-106-92(116-66(7)125)99(167-76(17)135)96(164-73(14)132)84(172-106)60-159-70(11)129)57-89(142)114-32-37-149-40-44-152-48-52-156-107-93(117-67(8)126)100(168-77(18)136)97(165-74(15)133)85(173-107)61-160-71(12)130)26-27-90(143)120(54-86(139)111-29-34-146-38-42-150-46-50-154-105-91(115-65(6)124)98(166-75(16)134)95(163-72(13)131)83(171-105)59-158-69(10)128)55-87(140)112-30-35-147-41-45-153-49-53-157-108-94(118-68(9)127)101(169-78(19)137)102(170-79(20)138)109(174-108)161-58-64(5)123/h62-63,80-85,91-102,105-109H,21-27,29-61H2,1-20H3,(H,111,139)(H,112,140)(H,113,141)(H,114,142)(H,115,124)(H,116,125)(H,117,126)(H,118,127)(H,119,144).

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

[5-acetamido-6-[2-[2-[2-[[2-[[2-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(2-oxopropoxy)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-2-oxoethyl]-[5-[bis[2-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-4-[[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxycyclohexanecarbonyl]amino]-5-oxopentanoyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate has a molecular weight of 2545.60 g/mol, XLogP of -3.95, 83 rotatable bonds, 9 hydrogen bond donors, and 55 hydrogen bond acceptors.

Where does this data come from?

All data for [5-acetamido-6-[2-[2-[2-[[2-[[2-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(2-oxopropoxy)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-2-oxoethyl]-[5-[bis[2-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-4-[[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxycyclohexanecarbonyl]amino]-5-oxopentanoyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 138645150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).