[5-acetamido-6-[5-[[(5S)-5-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]-6-[2-[[3-[2-[[(2S)-2,6-bis[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]-5-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]benzoyl]amino]ethylamino]-6-oxohexyl]amino]-5-oxopentoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate

C109H160N14O48 — CID 167032808

About [5-acetamido-6-[5-[[(5S)-5-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]-6-[2-[[3-[2-[[(2S)-2,6-bis[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]-5-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]benzoyl]amino]ethylamino]-6-oxohexyl]amino]-5-oxopentoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate

[5-acetamido-6-[5-[[(5S)-5-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]-6-[2-[[3-[2-[[(2S)-2,6-bis[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]-5-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]benzoyl]amino]ethylamino]-6-oxohexyl]amino]-5-oxopentoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate (PubChem CID 167032808) has the molecular formula C109H160N14O48 and a molecular weight of 2434.53 g/mol. Its IUPAC name is [5-acetamido-6-[5-[[(5S)-5-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]-6-[2-[[3-[2-[[(2S)-2,6-bis[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]-5-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]benzoyl]amino]ethylamino]-6-oxohexyl]amino]-5-oxopentoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [5-acetamido-6-[5-[[(5S)-5-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]-6-[2-[[3-[2-[[(2S)-2,6-bis[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]-5-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]benzoyl]amino]ethylamino]-6-oxohexyl]amino]-5-oxopentoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate
• PubChem CID: 167032808
• Molecular Formula: C109H160N14O48
• Molecular Weight: 2434.53 g/mol
• Exact Mass: 2433.05
• IUPAC Name: [5-acetamido-6-[5-[[(5S)-5-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]-6-[2-[[3-[2-[[(2S)-2,6-bis[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]-5-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]benzoyl]amino]ethylamino]-6-oxohexyl]amino]-5-oxopentoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate
• SMILES: CC(=O)NC1C(OCCCCC(=O)NCCCC[C@H](NC(=O)CCCCOC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2NC(C)=O)C(=O)NCCNC(=O)c2cc(OCCNC(=O)CCN3C(=O)C=CC3=O)cc(C(=O)NCCNC(=O)[C@H](CCCCNC(=O)CCCCOC3OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C3NC(C)=O)NC(=O)CCCCOC3OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C3NC(C)=O)c2)OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O
• InChI: InChI=1S/C109H160N14O48/c1-58(124)117-90-98(164-70(13)136)94(160-66(9)132)79(54-156-62(5)128)168-106(90)152-46-25-19-31-83(140)110-38-23-17-29-77(121-86(143)33-21-27-48-154-108-92(119-60(3)126)100(166-72(15)138)96(162-68(11)134)81(170-108)56-158-64(7)130)104(149)115-42-40-113-102(147)74-51-75(53-76(52-74)151-50-44-112-85(142)37-45-123-88(145)35-36-89(123)146)103(148)114-41-43-116-105(150)78(122-87(144)34-22-28-49-155-109-93(120-61(4)127)101(167-73(16)139)97(163-69(12)135)82(171-109)57-159-65(8)131)30-18-24-39-111-84(141)32-20-26-47-153-107-91(118-59(2)125)99(165-71(14)137)95(161-67(10)133)80(169-107)55-157-63(6)129/h35-36,51-53,77-82,90-101,106-109H,17-34,37-50,54-57H2,1-16H3,(H,110,140)(H,111,141)(H,112,142)(H,113,147)(H,114,148)(H,115,149)(H,116,150)(H,117,124)(H,118,125)(H,119,126)(H,120,127)(H,121,143)(H,122,144)/t77-,78-,79?,80?,81?,82?,90?,91?,92?,93?,94?,95?,96?,97?,98?,99?,100?,101?,106?,107?,108?,109?/m0/s1
• InChIKey: FBEIEVJKZDPQQV-TZUTVOSQSA-N
• XLogP: -2.90
• TPSA: 814.35 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 48
• Rotatable Bonds: 73
• Heavy Atoms: 171
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2434.53
LogP ≤ 5	-2.90
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	48

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-acetamido-6-[5-[[(5S)-5-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]-6-[2-[[3-[2-[[(2S)-2,6-bis[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]-5-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]benzoyl]amino]ethylamino]-6-oxohexyl]amino]-5-oxopentoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate?

The IUPAC name of [5-acetamido-6-[5-[[(5S)-5-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]-6-[2-[[3-[2-[[(2S)-2,6-bis[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]-5-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]benzoyl]amino]ethylamino]-6-oxohexyl]amino]-5-oxopentoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate (CID 167032808) is [5-acetamido-6-[5-[[(5S)-5-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]-6-[2-[[3-[2-[[(2S)-2,6-bis[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]-5-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]benzoyl]amino]ethylamino]-6-oxohexyl]amino]-5-oxopentoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate.

What is the SMILES notation for [5-acetamido-6-[5-[[(5S)-5-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]-6-[2-[[3-[2-[[(2S)-2,6-bis[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]-5-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]benzoyl]amino]ethylamino]-6-oxohexyl]amino]-5-oxopentoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate?

The canonical SMILES for [5-acetamido-6-[5-[[(5S)-5-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]-6-[2-[[3-[2-[[(2S)-2,6-bis[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]-5-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]benzoyl]amino]ethylamino]-6-oxohexyl]amino]-5-oxopentoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate is CC(=O)NC1C(OCCCCC(=O)NCCCC[C@H](NC(=O)CCCCOC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2NC(C)=O)C(=O)NCCNC(=O)c2cc(OCCNC(=O)CCN3C(=O)C=CC3=O)cc(C(=O)NCCNC(=O)[C@H](CCCCNC(=O)CCCCOC3OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C3NC(C)=O)NC(=O)CCCCOC3OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C3NC(C)=O)c2)OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O.

What is the InChIKey of [5-acetamido-6-[5-[[(5S)-5-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]-6-[2-[[3-[2-[[(2S)-2,6-bis[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]-5-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]benzoyl]amino]ethylamino]-6-oxohexyl]amino]-5-oxopentoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate?

The InChIKey is FBEIEVJKZDPQQV-TZUTVOSQSA-N. The full InChI is InChI=1S/C109H160N14O48/c1-58(124)117-90-98(164-70(13)136)94(160-66(9)132)79(54-156-62(5)128)168-106(90)152-46-25-19-31-83(140)110-38-23-17-29-77(121-86(143)33-21-27-48-154-108-92(119-60(3)126)100(166-72(15)138)96(162-68(11)134)81(170-108)56-158-64(7)130)104(149)115-42-40-113-102(147)74-51-75(53-76(52-74)151-50-44-112-85(142)37-45-123-88(145)35-36-89(123)146)103(148)114-41-43-116-105(150)78(122-87(144)34-22-28-49-155-109-93(120-61(4)127)101(167-73(16)139)97(163-69(12)135)82(171-109)57-159-65(8)131)30-18-24-39-111-84(141)32-20-26-47-153-107-91(118-59(2)125)99(165-71(14)137)95(161-67(10)133)80(169-107)55-157-63(6)129/h35-36,51-53,77-82,90-101,106-109H,17-34,37-50,54-57H2,1-16H3,(H,110,140)(H,111,141)(H,112,142)(H,113,147)(H,114,148)(H,115,149)(H,116,150)(H,117,124)(H,118,125)(H,119,126)(H,120,127)(H,121,143)(H,122,144)/t77-,78-,79?,80?,81?,82?,90?,91?,92?,93?,94?,95?,96?,97?,98?,99?,100?,101?,106?,107?,108?,109?/m0/s1.

What are the key properties of [5-acetamido-6-[5-[[(5S)-5-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]-6-[2-[[3-[2-[[(2S)-2,6-bis[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]-5-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]benzoyl]amino]ethylamino]-6-oxohexyl]amino]-5-oxopentoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate?

[5-acetamido-6-[5-[[(5S)-5-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]-6-[2-[[3-[2-[[(2S)-2,6-bis[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]-5-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]benzoyl]amino]ethylamino]-6-oxohexyl]amino]-5-oxopentoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate has a molecular weight of 2434.53 g/mol, XLogP of -2.90, 73 rotatable bonds, 13 hydrogen bond donors, and 48 hydrogen bond acceptors.

Where does this data come from?

All data for [5-acetamido-6-[5-[[(5S)-5-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]-6-[2-[[3-[2-[[(2S)-2,6-bis[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]-5-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]benzoyl]amino]ethylamino]-6-oxohexyl]amino]-5-oxopentoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 167032808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).