(2S)-2-[[(2S)-6-[[2-[2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]-2-[[(2S)-2,6-bis[[2-[2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]hexanoyl]amino]-6-(tetracosanoylamino)hexanoic acid

C108H183N9O44 — CID 121277349

About (2S)-2-[[(2S)-6-[[2-[2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]-2-[[(2S)-2,6-bis[[2-[2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]hexanoyl]amino]-6-(tetracosanoylamino)hexanoic acid

(2S)-2-[[(2S)-6-[[2-[2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]-2-[[(2S)-2,6-bis[[2-[2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]hexanoyl]amino]-6-(tetracosanoylamino)hexanoic acid (PubChem CID 121277349) has the molecular formula C108H183N9O44 and a molecular weight of 2311.67 g/mol. Its IUPAC name is (2S)-2-[[(2S)-6-[[2-[2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]-2-[[(2S)-2,6-bis[[2-[2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]hexanoyl]amino]-6-(tetracosanoylamino)hexanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-6-[[2-[2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]-2-[[(2S)-2,6-bis[[2-[2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]hexanoyl]amino]-6-(tetracosanoylamino)hexanoic acid
• PubChem CID: 121277349
• Molecular Formula: C108H183N9O44
• Molecular Weight: 2311.67 g/mol
• Exact Mass: 2310.24
• IUPAC Name: (2S)-2-[[(2S)-6-[[2-[2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]-2-[[(2S)-2,6-bis[[2-[2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]hexanoyl]amino]-6-(tetracosanoylamino)hexanoic acid
• SMILES: CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)[C@H](CCCCNC(=O)COCCOCCOCCO[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1NC(C)=O)NC(=O)[C@H](CCCCNC(=O)COCCOCCOCCO[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1NC(C)=O)NC(=O)COCCOCCOCCO[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1NC(C)=O)C(=O)O
• InChI: InChI=1S/C108H183N9O44/c1-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-44-90(130)109-45-40-37-43-86(105(136)137)117-104(135)85(42-36-39-47-111-92(132)70-145-58-55-139-49-52-142-61-64-148-107-95(113-73(3)119)101(157-82(12)128)98(154-79(9)125)88(160-107)67-151-76(6)122)116-103(134)84(115-93(133)71-146-59-56-140-50-53-143-62-65-149-108-96(114-74(4)120)102(158-83(13)129)99(155-80(10)126)89(161-108)68-152-77(7)123)41-35-38-46-110-91(131)69-144-57-54-138-48-51-141-60-63-147-106-94(112-72(2)118)100(156-81(11)127)97(153-78(8)124)87(159-106)66-150-75(5)121/h84-89,94-102,106-108H,14-71H2,1-13H3,(H,109,130)(H,110,131)(H,111,132)(H,112,118)(H,113,119)(H,114,120)(H,115,133)(H,116,134)(H,117,135)(H,136,137)/t84-,85-,86-,87+,88+,89+,94+,95+,96+,97-,98-,99-,100+,101+,102+,106+,107+,108+/m0/s1
• InChIKey: IRLMKQLQLVFCBJ-KHCYUFDJSA-N
• XLogP: 4.15
• TPSA: 674.35 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 43
• Rotatable Bonds: 94
• Heavy Atoms: 161
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2311.67
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	43

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 (2S)-2-[[(2S)-6-[[2-[2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]-2-[[(2S)-2,6-bis[[2-[2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]hexanoyl]amino]-6-(tetracosanoylamino)hexanoic acid?

The IUPAC name of (2S)-2-[[(2S)-6-[[2-[2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]-2-[[(2S)-2,6-bis[[2-[2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]hexanoyl]amino]-6-(tetracosanoylamino)hexanoic acid (CID 121277349) is (2S)-2-[[(2S)-6-[[2-[2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]-2-[[(2S)-2,6-bis[[2-[2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]hexanoyl]amino]-6-(tetracosanoylamino)hexanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-6-[[2-[2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]-2-[[(2S)-2,6-bis[[2-[2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]hexanoyl]amino]-6-(tetracosanoylamino)hexanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-6-[[2-[2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]-2-[[(2S)-2,6-bis[[2-[2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]hexanoyl]amino]-6-(tetracosanoylamino)hexanoic acid is CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)[C@H](CCCCNC(=O)COCCOCCOCCO[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1NC(C)=O)NC(=O)[C@H](CCCCNC(=O)COCCOCCOCCO[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1NC(C)=O)NC(=O)COCCOCCOCCO[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1NC(C)=O)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-6-[[2-[2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]-2-[[(2S)-2,6-bis[[2-[2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]hexanoyl]amino]-6-(tetracosanoylamino)hexanoic acid?

The InChIKey is IRLMKQLQLVFCBJ-KHCYUFDJSA-N. The full InChI is InChI=1S/C108H183N9O44/c1-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-44-90(130)109-45-40-37-43-86(105(136)137)117-104(135)85(42-36-39-47-111-92(132)70-145-58-55-139-49-52-142-61-64-148-107-95(113-73(3)119)101(157-82(12)128)98(154-79(9)125)88(160-107)67-151-76(6)122)116-103(134)84(115-93(133)71-146-59-56-140-50-53-143-62-65-149-108-96(114-74(4)120)102(158-83(13)129)99(155-80(10)126)89(161-108)68-152-77(7)123)41-35-38-46-110-91(131)69-144-57-54-138-48-51-141-60-63-147-106-94(112-72(2)118)100(156-81(11)127)97(153-78(8)124)87(159-106)66-150-75(5)121/h84-89,94-102,106-108H,14-71H2,1-13H3,(H,109,130)(H,110,131)(H,111,132)(H,112,118)(H,113,119)(H,114,120)(H,115,133)(H,116,134)(H,117,135)(H,136,137)/t84-,85-,86-,87+,88+,89+,94+,95+,96+,97-,98-,99-,100+,101+,102+,106+,107+,108+/m0/s1.

What are the key properties of (2S)-2-[[(2S)-6-[[2-[2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]-2-[[(2S)-2,6-bis[[2-[2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]hexanoyl]amino]-6-(tetracosanoylamino)hexanoic acid?

(2S)-2-[[(2S)-6-[[2-[2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]-2-[[(2S)-2,6-bis[[2-[2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]hexanoyl]amino]-6-(tetracosanoylamino)hexanoic acid has a molecular weight of 2311.67 g/mol, XLogP of 4.15, 94 rotatable bonds, 10 hydrogen bond donors, and 43 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-6-[[2-[2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]-2-[[(2S)-2,6-bis[[2-[2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]hexanoyl]amino]-6-(tetracosanoylamino)hexanoic acid is sourced from PubChem (CID 121277349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).