[5-acetamido-6-[3-[[(2S)-6-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]-1-[2-[[3-[2-[[6-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]-2-[5-[2-acetamido-3,3-diacetyloxy-1-(1-acetyloxypropan-2-yloxy)propoxy]pentanoylamino]hexanoyl]amino]ethylcarbamoyl]-5-(2-aminoethoxy)benzoyl]amino]ethylamino]-1-oxohexan-2-yl]amino]-3-oxopropoxy]-4-acetyloxyoxan-2-yl]methyl acetate

C98H151N13O43 — CID 167032890

About [5-acetamido-6-[3-[[(2S)-6-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]-1-[2-[[3-[2-[[6-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]-2-[5-[2-acetamido-3,3-diacetyloxy-1-(1-acetyloxypropan-2-yloxy)propoxy]pentanoylamino]hexanoyl]amino]ethylcarbamoyl]-5-(2-aminoethoxy)benzoyl]amino]ethylamino]-1-oxohexan-2-yl]amino]-3-oxopropoxy]-4-acetyloxyoxan-2-yl]methyl acetate

[5-acetamido-6-[3-[[(2S)-6-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]-1-[2-[[3-[2-[[6-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]-2-[5-[2-acetamido-3,3-diacetyloxy-1-(1-acetyloxypropan-2-yloxy)propoxy]pentanoylamino]hexanoyl]amino]ethylcarbamoyl]-5-(2-aminoethoxy)benzoyl]amino]ethylamino]-1-oxohexan-2-yl]amino]-3-oxopropoxy]-4-acetyloxyoxan-2-yl]methyl acetate (PubChem CID 167032890) has the molecular formula C98H151N13O43 and a molecular weight of 2199.33 g/mol. Its IUPAC name is [5-acetamido-6-[3-[[(2S)-6-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]-1-[2-[[3-[2-[[6-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]-2-[5-[2-acetamido-3,3-diacetyloxy-1-(1-acetyloxypropan-2-yloxy)propoxy]pentanoylamino]hexanoyl]amino]ethylcarbamoyl]-5-(2-aminoethoxy)benzoyl]amino]ethylamino]-1-oxohexan-2-yl]amino]-3-oxopropoxy]-4-acetyloxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [5-acetamido-6-[3-[[(2S)-6-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]-1-[2-[[3-[2-[[6-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]-2-[5-[2-acetamido-3,3-diacetyloxy-1-(1-acetyloxypropan-2-yloxy)propoxy]pentanoylamino]hexanoyl]amino]ethylcarbamoyl]-5-(2-aminoethoxy)benzoyl]amino]ethylamino]-1-oxohexan-2-yl]amino]-3-oxopropoxy]-4-acetyloxyoxan-2-yl]methyl acetate
• PubChem CID: 167032890
• Molecular Formula: C98H151N13O43
• Molecular Weight: 2199.33 g/mol
• Exact Mass: 2198.00
• IUPAC Name: [5-acetamido-6-[3-[[(2S)-6-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]-1-[2-[[3-[2-[[6-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]-2-[5-[2-acetamido-3,3-diacetyloxy-1-(1-acetyloxypropan-2-yloxy)propoxy]pentanoylamino]hexanoyl]amino]ethylcarbamoyl]-5-(2-aminoethoxy)benzoyl]amino]ethylamino]-1-oxohexan-2-yl]amino]-3-oxopropoxy]-4-acetyloxyoxan-2-yl]methyl acetate
• SMILES: CC(=O)NC1C(OC(C)=O)CC(COC(C)=O)OC1OCCC(=O)N[C@@H](CCCCNC(=O)CCCCOC1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1NC(C)=O)C(=O)NCCNC(=O)c1cc(OCCN)cc(C(=O)NCCNC(=O)C(CCCCNC(=O)CCCCOC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2NC(C)=O)NC(=O)CCCCOC(OC(C)COC(C)=O)C(NC(C)=O)C(OC(C)=O)OC(C)=O)c1
• InChI: InChI=1S/C98H151N13O43/c1-53(49-140-58(6)116)144-97(85(109-57(5)115)98(150-67(15)125)151-68(16)126)138-42-26-21-31-80(129)110-73(27-17-22-34-100-78(127)29-19-24-40-136-95-83(107-55(3)113)88(148-65(13)123)86(146-63(11)121)76(153-95)51-142-60(8)118)92(133)104-38-36-102-90(131)69-45-70(47-71(46-69)135-44-33-99)91(132)103-37-39-105-93(134)74(111-81(130)32-43-139-94-82(106-54(2)112)75(145-62(10)120)48-72(152-94)50-141-59(7)117)28-18-23-35-101-79(128)30-20-25-41-137-96-84(108-56(4)114)89(149-66(14)124)87(147-64(12)122)77(154-96)52-143-61(9)119/h45-47,53,72-77,82-89,94-98H,17-44,48-52,99H2,1-16H3,(H,100,127)(H,101,128)(H,102,131)(H,103,132)(H,104,133)(H,105,134)(H,106,112)(H,107,113)(H,108,114)(H,109,115)(H,110,129)(H,111,130)/t53?,72?,73?,74-,75?,76?,77?,82?,83?,84?,85?,86?,87?,88?,89?,94?,95?,96?,97?/m0/s1
• InChIKey: ZGZGEZLNAVKACK-BVNXEKNASA-N
• XLogP: -2.10
• TPSA: 747.59 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 44
• Rotatable Bonds: 70
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2199.33
LogP ≤ 5	-2.10
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	44

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-acetamido-6-[3-[[(2S)-6-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]-1-[2-[[3-[2-[[6-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]-2-[5-[2-acetamido-3,3-diacetyloxy-1-(1-acetyloxypropan-2-yloxy)propoxy]pentanoylamino]hexanoyl]amino]ethylcarbamoyl]-5-(2-aminoethoxy)benzoyl]amino]ethylamino]-1-oxohexan-2-yl]amino]-3-oxopropoxy]-4-acetyloxyoxan-2-yl]methyl acetate?

The IUPAC name of [5-acetamido-6-[3-[[(2S)-6-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]-1-[2-[[3-[2-[[6-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]-2-[5-[2-acetamido-3,3-diacetyloxy-1-(1-acetyloxypropan-2-yloxy)propoxy]pentanoylamino]hexanoyl]amino]ethylcarbamoyl]-5-(2-aminoethoxy)benzoyl]amino]ethylamino]-1-oxohexan-2-yl]amino]-3-oxopropoxy]-4-acetyloxyoxan-2-yl]methyl acetate (CID 167032890) is [5-acetamido-6-[3-[[(2S)-6-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]-1-[2-[[3-[2-[[6-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]-2-[5-[2-acetamido-3,3-diacetyloxy-1-(1-acetyloxypropan-2-yloxy)propoxy]pentanoylamino]hexanoyl]amino]ethylcarbamoyl]-5-(2-aminoethoxy)benzoyl]amino]ethylamino]-1-oxohexan-2-yl]amino]-3-oxopropoxy]-4-acetyloxyoxan-2-yl]methyl acetate.

What is the SMILES notation for [5-acetamido-6-[3-[[(2S)-6-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]-1-[2-[[3-[2-[[6-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]-2-[5-[2-acetamido-3,3-diacetyloxy-1-(1-acetyloxypropan-2-yloxy)propoxy]pentanoylamino]hexanoyl]amino]ethylcarbamoyl]-5-(2-aminoethoxy)benzoyl]amino]ethylamino]-1-oxohexan-2-yl]amino]-3-oxopropoxy]-4-acetyloxyoxan-2-yl]methyl acetate?

The canonical SMILES for [5-acetamido-6-[3-[[(2S)-6-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]-1-[2-[[3-[2-[[6-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]-2-[5-[2-acetamido-3,3-diacetyloxy-1-(1-acetyloxypropan-2-yloxy)propoxy]pentanoylamino]hexanoyl]amino]ethylcarbamoyl]-5-(2-aminoethoxy)benzoyl]amino]ethylamino]-1-oxohexan-2-yl]amino]-3-oxopropoxy]-4-acetyloxyoxan-2-yl]methyl acetate is CC(=O)NC1C(OC(C)=O)CC(COC(C)=O)OC1OCCC(=O)N[C@@H](CCCCNC(=O)CCCCOC1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1NC(C)=O)C(=O)NCCNC(=O)c1cc(OCCN)cc(C(=O)NCCNC(=O)C(CCCCNC(=O)CCCCOC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2NC(C)=O)NC(=O)CCCCOC(OC(C)COC(C)=O)C(NC(C)=O)C(OC(C)=O)OC(C)=O)c1.

What is the InChIKey of [5-acetamido-6-[3-[[(2S)-6-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]-1-[2-[[3-[2-[[6-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]-2-[5-[2-acetamido-3,3-diacetyloxy-1-(1-acetyloxypropan-2-yloxy)propoxy]pentanoylamino]hexanoyl]amino]ethylcarbamoyl]-5-(2-aminoethoxy)benzoyl]amino]ethylamino]-1-oxohexan-2-yl]amino]-3-oxopropoxy]-4-acetyloxyoxan-2-yl]methyl acetate?

The InChIKey is ZGZGEZLNAVKACK-BVNXEKNASA-N. The full InChI is InChI=1S/C98H151N13O43/c1-53(49-140-58(6)116)144-97(85(109-57(5)115)98(150-67(15)125)151-68(16)126)138-42-26-21-31-80(129)110-73(27-17-22-34-100-78(127)29-19-24-40-136-95-83(107-55(3)113)88(148-65(13)123)86(146-63(11)121)76(153-95)51-142-60(8)118)92(133)104-38-36-102-90(131)69-45-70(47-71(46-69)135-44-33-99)91(132)103-37-39-105-93(134)74(111-81(130)32-43-139-94-82(106-54(2)112)75(145-62(10)120)48-72(152-94)50-141-59(7)117)28-18-23-35-101-79(128)30-20-25-41-137-96-84(108-56(4)114)89(149-66(14)124)87(147-64(12)122)77(154-96)52-143-61(9)119/h45-47,53,72-77,82-89,94-98H,17-44,48-52,99H2,1-16H3,(H,100,127)(H,101,128)(H,102,131)(H,103,132)(H,104,133)(H,105,134)(H,106,112)(H,107,113)(H,108,114)(H,109,115)(H,110,129)(H,111,130)/t53?,72?,73?,74-,75?,76?,77?,82?,83?,84?,85?,86?,87?,88?,89?,94?,95?,96?,97?/m0/s1.

What are the key properties of [5-acetamido-6-[3-[[(2S)-6-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]-1-[2-[[3-[2-[[6-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]-2-[5-[2-acetamido-3,3-diacetyloxy-1-(1-acetyloxypropan-2-yloxy)propoxy]pentanoylamino]hexanoyl]amino]ethylcarbamoyl]-5-(2-aminoethoxy)benzoyl]amino]ethylamino]-1-oxohexan-2-yl]amino]-3-oxopropoxy]-4-acetyloxyoxan-2-yl]methyl acetate?

[5-acetamido-6-[3-[[(2S)-6-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]-1-[2-[[3-[2-[[6-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]-2-[5-[2-acetamido-3,3-diacetyloxy-1-(1-acetyloxypropan-2-yloxy)propoxy]pentanoylamino]hexanoyl]amino]ethylcarbamoyl]-5-(2-aminoethoxy)benzoyl]amino]ethylamino]-1-oxohexan-2-yl]amino]-3-oxopropoxy]-4-acetyloxyoxan-2-yl]methyl acetate has a molecular weight of 2199.33 g/mol, XLogP of -2.10, 70 rotatable bonds, 13 hydrogen bond donors, and 44 hydrogen bond acceptors.

Where does this data come from?

All data for [5-acetamido-6-[3-[[(2S)-6-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]-1-[2-[[3-[2-[[6-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]-2-[5-[2-acetamido-3,3-diacetyloxy-1-(1-acetyloxypropan-2-yloxy)propoxy]pentanoylamino]hexanoyl]amino]ethylcarbamoyl]-5-(2-aminoethoxy)benzoyl]amino]ethylamino]-1-oxohexan-2-yl]amino]-3-oxopropoxy]-4-acetyloxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 167032890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).