2-[2-[2-[2-[[(2S)-2-[5-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]pentanoylamino]-5-[bis[2-[5-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]pentanoylamino]ethyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]acetic acid

C89H143N11O40 — CID 166550128

About 2-[2-[2-[2-[[(2S)-2-[5-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]pentanoylamino]-5-[bis[2-[5-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]pentanoylamino]ethyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]acetic acid

2-[2-[2-[2-[[(2S)-2-[5-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]pentanoylamino]-5-[bis[2-[5-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]pentanoylamino]ethyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]acetic acid (PubChem CID 166550128) has the molecular formula C89H143N11O40 and a molecular weight of 2007.16 g/mol. Its IUPAC name is 2-[2-[2-[2-[[(2S)-2-[5-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]pentanoylamino]-5-[bis[2-[5-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]pentanoylamino]ethyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[2-[2-[[(2S)-2-[5-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]pentanoylamino]-5-[bis[2-[5-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]pentanoylamino]ethyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]acetic acid
• PubChem CID: 166550128
• Molecular Formula: C89H143N11O40
• Molecular Weight: 2007.16 g/mol
• Exact Mass: 2005.95
• IUPAC Name: 2-[2-[2-[2-[[(2S)-2-[5-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]pentanoylamino]-5-[bis[2-[5-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]pentanoylamino]ethyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]acetic acid
• SMILES: CC(=O)NC1C(OCCCCC(=O)NCCCCC(=O)NCCN(CCNC(=O)CCCCNC(=O)CCCCOC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2NC(C)=O)C(=O)CC[C@H](NC(=O)CCCCNC(=O)CCCCOC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2NC(C)=O)C(=O)NCCOCCOCCOCC(=O)O)OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O
• InChI: InChI=1S/C89H143N11O40/c1-53(101)96-77-83(135-62(10)110)80(132-59(7)107)66(49-129-56(4)104)138-87(77)126-41-22-16-27-69(113)90-33-19-13-25-72(116)93-36-39-100(40-37-94-73(117)26-14-20-34-91-70(114)28-17-23-42-127-88-78(97-54(2)102)84(136-63(11)111)81(133-60(8)108)67(139-88)50-130-57(5)105)75(119)32-31-65(86(122)95-38-44-123-45-46-124-47-48-125-52-76(120)121)99-74(118)30-15-21-35-92-71(115)29-18-24-43-128-89-79(98-55(3)103)85(137-64(12)112)82(134-61(9)109)68(140-89)51-131-58(6)106/h65-68,77-85,87-89H,13-52H2,1-12H3,(H,90,113)(H,91,114)(H,92,115)(H,93,116)(H,94,117)(H,95,122)(H,96,101)(H,97,102)(H,98,103)(H,99,118)(H,120,121)/t65-,66?,67?,68?,77?,78?,79?,80?,81?,82?,83?,84?,85?,87?,88?,89?/m0/s1
• InChIKey: FOAIKCMIIDBOQY-MVRFQABJSA-N
• XLogP: -2.05
• TPSA: 668.38 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 39
• Rotatable Bonds: 70
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2007.16
LogP ≤ 5	-2.05
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	39

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 2-[2-[2-[2-[[(2S)-2-[5-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]pentanoylamino]-5-[bis[2-[5-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]pentanoylamino]ethyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]acetic acid?

The IUPAC name of 2-[2-[2-[2-[[(2S)-2-[5-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]pentanoylamino]-5-[bis[2-[5-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]pentanoylamino]ethyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]acetic acid (CID 166550128) is 2-[2-[2-[2-[[(2S)-2-[5-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]pentanoylamino]-5-[bis[2-[5-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]pentanoylamino]ethyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]acetic acid.

What is the SMILES notation for 2-[2-[2-[2-[[(2S)-2-[5-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]pentanoylamino]-5-[bis[2-[5-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]pentanoylamino]ethyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]acetic acid?

The canonical SMILES for 2-[2-[2-[2-[[(2S)-2-[5-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]pentanoylamino]-5-[bis[2-[5-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]pentanoylamino]ethyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]acetic acid is CC(=O)NC1C(OCCCCC(=O)NCCCCC(=O)NCCN(CCNC(=O)CCCCNC(=O)CCCCOC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2NC(C)=O)C(=O)CC[C@H](NC(=O)CCCCNC(=O)CCCCOC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2NC(C)=O)C(=O)NCCOCCOCCOCC(=O)O)OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O.

What is the InChIKey of 2-[2-[2-[2-[[(2S)-2-[5-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]pentanoylamino]-5-[bis[2-[5-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]pentanoylamino]ethyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]acetic acid?

The InChIKey is FOAIKCMIIDBOQY-MVRFQABJSA-N. The full InChI is InChI=1S/C89H143N11O40/c1-53(101)96-77-83(135-62(10)110)80(132-59(7)107)66(49-129-56(4)104)138-87(77)126-41-22-16-27-69(113)90-33-19-13-25-72(116)93-36-39-100(40-37-94-73(117)26-14-20-34-91-70(114)28-17-23-42-127-88-78(97-54(2)102)84(136-63(11)111)81(133-60(8)108)67(139-88)50-130-57(5)105)75(119)32-31-65(86(122)95-38-44-123-45-46-124-47-48-125-52-76(120)121)99-74(118)30-15-21-35-92-71(115)29-18-24-43-128-89-79(98-55(3)103)85(137-64(12)112)82(134-61(9)109)68(140-89)51-131-58(6)106/h65-68,77-85,87-89H,13-52H2,1-12H3,(H,90,113)(H,91,114)(H,92,115)(H,93,116)(H,94,117)(H,95,122)(H,96,101)(H,97,102)(H,98,103)(H,99,118)(H,120,121)/t65-,66?,67?,68?,77?,78?,79?,80?,81?,82?,83?,84?,85?,87?,88?,89?/m0/s1.

What are the key properties of 2-[2-[2-[2-[[(2S)-2-[5-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]pentanoylamino]-5-[bis[2-[5-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]pentanoylamino]ethyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]acetic acid?

2-[2-[2-[2-[[(2S)-2-[5-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]pentanoylamino]-5-[bis[2-[5-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]pentanoylamino]ethyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]acetic acid has a molecular weight of 2007.16 g/mol, XLogP of -2.05, 70 rotatable bonds, 11 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[2-[[(2S)-2-[5-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]pentanoylamino]-5-[bis[2-[5-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]pentanoylamino]ethyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]acetic acid is sourced from PubChem (CID 166550128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).