[5-acetamido-6-[5-[[(5S)-5-[5-(3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl)oxypentanoylamino]-6-[2-[[3-[2-[[(2S)-2,6-bis[5-(3-acetamido-5-acetyloxy-6-ethyl-4-methyloxan-2-yl)oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]-5-[2-[[12-[3-[2-(hydroxymethyl)-2-methylbutoxy]propylamino]-12-oxododecanoyl]amino]ethoxy]benzoyl]amino]ethylamino]-6-oxohexyl]amino]-5-oxopentoxy]-2-ethyl-4-methyloxan-3-yl] acetate

C114H194N14O31 — CID 165049746

About [5-acetamido-6-[5-[[(5S)-5-[5-(3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl)oxypentanoylamino]-6-[2-[[3-[2-[[(2S)-2,6-bis[5-(3-acetamido-5-acetyloxy-6-ethyl-4-methyloxan-2-yl)oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]-5-[2-[[12-[3-[2-(hydroxymethyl)-2-methylbutoxy]propylamino]-12-oxododecanoyl]amino]ethoxy]benzoyl]amino]ethylamino]-6-oxohexyl]amino]-5-oxopentoxy]-2-ethyl-4-methyloxan-3-yl] acetate

[5-acetamido-6-[5-[[(5S)-5-[5-(3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl)oxypentanoylamino]-6-[2-[[3-[2-[[(2S)-2,6-bis[5-(3-acetamido-5-acetyloxy-6-ethyl-4-methyloxan-2-yl)oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]-5-[2-[[12-[3-[2-(hydroxymethyl)-2-methylbutoxy]propylamino]-12-oxododecanoyl]amino]ethoxy]benzoyl]amino]ethylamino]-6-oxohexyl]amino]-5-oxopentoxy]-2-ethyl-4-methyloxan-3-yl] acetate (PubChem CID 165049746) has the molecular formula C114H194N14O31 and a molecular weight of 2256.87 g/mol. Its IUPAC name is [5-acetamido-6-[5-[[(5S)-5-[5-(3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl)oxypentanoylamino]-6-[2-[[3-[2-[[(2S)-2,6-bis[5-(3-acetamido-5-acetyloxy-6-ethyl-4-methyloxan-2-yl)oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]-5-[2-[[12-[3-[2-(hydroxymethyl)-2-methylbutoxy]propylamino]-12-oxododecanoyl]amino]ethoxy]benzoyl]amino]ethylamino]-6-oxohexyl]amino]-5-oxopentoxy]-2-ethyl-4-methyloxan-3-yl] acetate.

Molecular Properties

• Compound Name: [5-acetamido-6-[5-[[(5S)-5-[5-(3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl)oxypentanoylamino]-6-[2-[[3-[2-[[(2S)-2,6-bis[5-(3-acetamido-5-acetyloxy-6-ethyl-4-methyloxan-2-yl)oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]-5-[2-[[12-[3-[2-(hydroxymethyl)-2-methylbutoxy]propylamino]-12-oxododecanoyl]amino]ethoxy]benzoyl]amino]ethylamino]-6-oxohexyl]amino]-5-oxopentoxy]-2-ethyl-4-methyloxan-3-yl] acetate
• PubChem CID: 165049746
• Molecular Formula: C114H194N14O31
• Molecular Weight: 2256.87 g/mol
• Exact Mass: 2255.40
• IUPAC Name: [5-acetamido-6-[5-[[(5S)-5-[5-(3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl)oxypentanoylamino]-6-[2-[[3-[2-[[(2S)-2,6-bis[5-(3-acetamido-5-acetyloxy-6-ethyl-4-methyloxan-2-yl)oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]-5-[2-[[12-[3-[2-(hydroxymethyl)-2-methylbutoxy]propylamino]-12-oxododecanoyl]amino]ethoxy]benzoyl]amino]ethylamino]-6-oxohexyl]amino]-5-oxopentoxy]-2-ethyl-4-methyloxan-3-yl] acetate
• SMILES: CCC1OC(OCCCCC(=O)N[C@@H](CCCCNC(=O)CCCCOC2OC(CC)C(OC(C)=O)C(C)C2NC(C)=O)C(=O)NCCNC(=O)c2cc(OCCNC(=O)CCCCCCCCCCC(=O)NCCCOCC(C)(CC)CO)cc(C(=O)NCCNC(=O)[C@H](CCCCNC(=O)CCCCOC3OC(CC)C(OC(C)=O)C(C)C3NC(C)=O)NC(=O)CCCCOC3OC(CC)C(OC(C)=O)C(C)C3NC(C)=O)c2)C(NC(C)=O)C(C)C1C
• InChI: InChI=1S/C114H194N14O31/c1-19-89-72(6)73(7)99(123-77(11)130)110(156-89)149-64-42-36-51-97(141)127-87(45-32-38-53-115-94(138)49-34-40-62-150-111-100(124-78(12)131)74(8)103(153-81(15)134)90(20-2)157-111)108(145)121-58-56-119-106(143)84-67-85(69-86(68-84)148-66-60-118-96(140)48-31-29-27-25-24-26-28-30-47-93(137)117-55-44-61-147-71-114(18,23-5)70-129)107(144)120-57-59-122-109(146)88(128-98(142)52-37-43-65-152-113-102(126-80(14)133)76(10)105(155-83(17)136)92(22-4)159-113)46-33-39-54-116-95(139)50-35-41-63-151-112-101(125-79(13)132)75(9)104(154-82(16)135)91(21-3)158-112/h67-69,72-76,87-92,99-105,110-113,129H,19-66,70-71H2,1-18H3,(H,115,138)(H,116,139)(H,117,137)(H,118,140)(H,119,143)(H,120,144)(H,121,145)(H,122,146)(H,123,130)(H,124,131)(H,125,132)(H,126,133)(H,127,141)(H,128,142)/t72?,73?,74?,75?,76?,87-,88-,89?,90?,91?,92?,99?,100?,101?,102?,103?,104?,105?,110?,111?,112?,113?,114?/m0/s1
• InChIKey: VREHLUVJINDYHG-FIKKJPPLSA-N
• XLogP: 8.53
• TPSA: 598.83 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 31
• Rotatable Bonds: 80
• Heavy Atoms: 159
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2256.87
LogP ≤ 5	8.53
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-acetamido-6-[5-[[(5S)-5-[5-(3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl)oxypentanoylamino]-6-[2-[[3-[2-[[(2S)-2,6-bis[5-(3-acetamido-5-acetyloxy-6-ethyl-4-methyloxan-2-yl)oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]-5-[2-[[12-[3-[2-(hydroxymethyl)-2-methylbutoxy]propylamino]-12-oxododecanoyl]amino]ethoxy]benzoyl]amino]ethylamino]-6-oxohexyl]amino]-5-oxopentoxy]-2-ethyl-4-methyloxan-3-yl] acetate?

The IUPAC name of [5-acetamido-6-[5-[[(5S)-5-[5-(3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl)oxypentanoylamino]-6-[2-[[3-[2-[[(2S)-2,6-bis[5-(3-acetamido-5-acetyloxy-6-ethyl-4-methyloxan-2-yl)oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]-5-[2-[[12-[3-[2-(hydroxymethyl)-2-methylbutoxy]propylamino]-12-oxododecanoyl]amino]ethoxy]benzoyl]amino]ethylamino]-6-oxohexyl]amino]-5-oxopentoxy]-2-ethyl-4-methyloxan-3-yl] acetate (CID 165049746) is [5-acetamido-6-[5-[[(5S)-5-[5-(3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl)oxypentanoylamino]-6-[2-[[3-[2-[[(2S)-2,6-bis[5-(3-acetamido-5-acetyloxy-6-ethyl-4-methyloxan-2-yl)oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]-5-[2-[[12-[3-[2-(hydroxymethyl)-2-methylbutoxy]propylamino]-12-oxododecanoyl]amino]ethoxy]benzoyl]amino]ethylamino]-6-oxohexyl]amino]-5-oxopentoxy]-2-ethyl-4-methyloxan-3-yl] acetate.

What is the SMILES notation for [5-acetamido-6-[5-[[(5S)-5-[5-(3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl)oxypentanoylamino]-6-[2-[[3-[2-[[(2S)-2,6-bis[5-(3-acetamido-5-acetyloxy-6-ethyl-4-methyloxan-2-yl)oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]-5-[2-[[12-[3-[2-(hydroxymethyl)-2-methylbutoxy]propylamino]-12-oxododecanoyl]amino]ethoxy]benzoyl]amino]ethylamino]-6-oxohexyl]amino]-5-oxopentoxy]-2-ethyl-4-methyloxan-3-yl] acetate?

The canonical SMILES for [5-acetamido-6-[5-[[(5S)-5-[5-(3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl)oxypentanoylamino]-6-[2-[[3-[2-[[(2S)-2,6-bis[5-(3-acetamido-5-acetyloxy-6-ethyl-4-methyloxan-2-yl)oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]-5-[2-[[12-[3-[2-(hydroxymethyl)-2-methylbutoxy]propylamino]-12-oxododecanoyl]amino]ethoxy]benzoyl]amino]ethylamino]-6-oxohexyl]amino]-5-oxopentoxy]-2-ethyl-4-methyloxan-3-yl] acetate is CCC1OC(OCCCCC(=O)N[C@@H](CCCCNC(=O)CCCCOC2OC(CC)C(OC(C)=O)C(C)C2NC(C)=O)C(=O)NCCNC(=O)c2cc(OCCNC(=O)CCCCCCCCCCC(=O)NCCCOCC(C)(CC)CO)cc(C(=O)NCCNC(=O)[C@H](CCCCNC(=O)CCCCOC3OC(CC)C(OC(C)=O)C(C)C3NC(C)=O)NC(=O)CCCCOC3OC(CC)C(OC(C)=O)C(C)C3NC(C)=O)c2)C(NC(C)=O)C(C)C1C.

What is the InChIKey of [5-acetamido-6-[5-[[(5S)-5-[5-(3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl)oxypentanoylamino]-6-[2-[[3-[2-[[(2S)-2,6-bis[5-(3-acetamido-5-acetyloxy-6-ethyl-4-methyloxan-2-yl)oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]-5-[2-[[12-[3-[2-(hydroxymethyl)-2-methylbutoxy]propylamino]-12-oxododecanoyl]amino]ethoxy]benzoyl]amino]ethylamino]-6-oxohexyl]amino]-5-oxopentoxy]-2-ethyl-4-methyloxan-3-yl] acetate?

The InChIKey is VREHLUVJINDYHG-FIKKJPPLSA-N. The full InChI is InChI=1S/C114H194N14O31/c1-19-89-72(6)73(7)99(123-77(11)130)110(156-89)149-64-42-36-51-97(141)127-87(45-32-38-53-115-94(138)49-34-40-62-150-111-100(124-78(12)131)74(8)103(153-81(15)134)90(20-2)157-111)108(145)121-58-56-119-106(143)84-67-85(69-86(68-84)148-66-60-118-96(140)48-31-29-27-25-24-26-28-30-47-93(137)117-55-44-61-147-71-114(18,23-5)70-129)107(144)120-57-59-122-109(146)88(128-98(142)52-37-43-65-152-113-102(126-80(14)133)76(10)105(155-83(17)136)92(22-4)159-113)46-33-39-54-116-95(139)50-35-41-63-151-112-101(125-79(13)132)75(9)104(154-82(16)135)91(21-3)158-112/h67-69,72-76,87-92,99-105,110-113,129H,19-66,70-71H2,1-18H3,(H,115,138)(H,116,139)(H,117,137)(H,118,140)(H,119,143)(H,120,144)(H,121,145)(H,122,146)(H,123,130)(H,124,131)(H,125,132)(H,126,133)(H,127,141)(H,128,142)/t72?,73?,74?,75?,76?,87-,88-,89?,90?,91?,92?,99?,100?,101?,102?,103?,104?,105?,110?,111?,112?,113?,114?/m0/s1.

What are the key properties of [5-acetamido-6-[5-[[(5S)-5-[5-(3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl)oxypentanoylamino]-6-[2-[[3-[2-[[(2S)-2,6-bis[5-(3-acetamido-5-acetyloxy-6-ethyl-4-methyloxan-2-yl)oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]-5-[2-[[12-[3-[2-(hydroxymethyl)-2-methylbutoxy]propylamino]-12-oxododecanoyl]amino]ethoxy]benzoyl]amino]ethylamino]-6-oxohexyl]amino]-5-oxopentoxy]-2-ethyl-4-methyloxan-3-yl] acetate?

[5-acetamido-6-[5-[[(5S)-5-[5-(3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl)oxypentanoylamino]-6-[2-[[3-[2-[[(2S)-2,6-bis[5-(3-acetamido-5-acetyloxy-6-ethyl-4-methyloxan-2-yl)oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]-5-[2-[[12-[3-[2-(hydroxymethyl)-2-methylbutoxy]propylamino]-12-oxododecanoyl]amino]ethoxy]benzoyl]amino]ethylamino]-6-oxohexyl]amino]-5-oxopentoxy]-2-ethyl-4-methyloxan-3-yl] acetate has a molecular weight of 2256.87 g/mol, XLogP of 8.53, 80 rotatable bonds, 15 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for [5-acetamido-6-[5-[[(5S)-5-[5-(3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl)oxypentanoylamino]-6-[2-[[3-[2-[[(2S)-2,6-bis[5-(3-acetamido-5-acetyloxy-6-ethyl-4-methyloxan-2-yl)oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]-5-[2-[[12-[3-[2-(hydroxymethyl)-2-methylbutoxy]propylamino]-12-oxododecanoyl]amino]ethoxy]benzoyl]amino]ethylamino]-6-oxohexyl]amino]-5-oxopentoxy]-2-ethyl-4-methyloxan-3-yl] acetate is sourced from PubChem (CID 165049746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).