[5-acetamido-6-[2-[2-[[5-[2-[2-[3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxyethoxy]ethylamino]-4-[[5-[2-[2-[3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxyethoxy]ethylamino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]-3-acetyloxy-4-methyloxan-2-yl]methyl acetate

C69H106N8O30 — CID 134310218

About [5-acetamido-6-[2-[2-[[5-[2-[2-[3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxyethoxy]ethylamino]-4-[[5-[2-[2-[3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxyethoxy]ethylamino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]-3-acetyloxy-4-methyloxan-2-yl]methyl acetate

[5-acetamido-6-[2-[2-[[5-[2-[2-[3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxyethoxy]ethylamino]-4-[[5-[2-[2-[3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxyethoxy]ethylamino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]-3-acetyloxy-4-methyloxan-2-yl]methyl acetate (PubChem CID 134310218) has the molecular formula C69H106N8O30 and a molecular weight of 1527.63 g/mol. Its IUPAC name is [5-acetamido-6-[2-[2-[[5-[2-[2-[3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxyethoxy]ethylamino]-4-[[5-[2-[2-[3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxyethoxy]ethylamino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]-3-acetyloxy-4-methyloxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [5-acetamido-6-[2-[2-[[5-[2-[2-[3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxyethoxy]ethylamino]-4-[[5-[2-[2-[3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxyethoxy]ethylamino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]-3-acetyloxy-4-methyloxan-2-yl]methyl acetate
• PubChem CID: 134310218
• Molecular Formula: C69H106N8O30
• Molecular Weight: 1527.63 g/mol
• Exact Mass: 1526.70
• IUPAC Name: [5-acetamido-6-[2-[2-[[5-[2-[2-[3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxyethoxy]ethylamino]-4-[[5-[2-[2-[3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxyethoxy]ethylamino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]-3-acetyloxy-4-methyloxan-2-yl]methyl acetate
• SMILES: CC(=O)NC1C(OCCOCCNC(=O)CCC(NC(=O)CCC(NC(=O)OCc2ccccc2)C(=O)NCCOCCOC2OC(COC(C)=O)C(OC(C)=O)C(C)C2NC(C)=O)C(=O)NCCOCCOC2OC(COC(C)=O)C(OC(C)=O)C(C)C2NC(C)=O)OC(COC(C)=O)C(OC(C)=O)C1C
• InChI: InChI=1S/C69H106N8O30/c1-38-58(73-41(4)78)66(105-53(35-98-44(7)81)61(38)102-47(10)84)95-31-28-92-25-22-70-56(87)20-18-51(64(89)71-23-26-93-29-32-96-67-59(74-42(5)79)39(2)62(103-48(11)85)54(106-67)36-99-45(8)82)76-57(88)21-19-52(77-69(91)101-34-50-16-14-13-15-17-50)65(90)72-24-27-94-30-33-97-68-60(75-43(6)80)40(3)63(104-49(12)86)55(107-68)37-100-46(9)83/h13-17,38-40,51-55,58-63,66-68H,18-37H2,1-12H3,(H,70,87)(H,71,89)(H,72,90)(H,73,78)(H,74,79)(H,75,80)(H,76,88)(H,77,91)
• InChIKey: ICMFNBPMNSEQCJ-UHFFFAOYSA-N
• XLogP: -1.14
• TPSA: 482.90 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 30
• Rotatable Bonds: 45
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1527.63
LogP ≤ 5	-1.14
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	30

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-[2-[2-[[5-[2-[2-[3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxyethoxy]ethylamino]-4-[[5-[2-[2-[3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxyethoxy]ethylamino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]-3-acetyloxy-4-methyloxan-2-yl]methyl acetate?

The IUPAC name of [5-acetamido-6-[2-[2-[[5-[2-[2-[3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxyethoxy]ethylamino]-4-[[5-[2-[2-[3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxyethoxy]ethylamino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]-3-acetyloxy-4-methyloxan-2-yl]methyl acetate (CID 134310218) is [5-acetamido-6-[2-[2-[[5-[2-[2-[3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxyethoxy]ethylamino]-4-[[5-[2-[2-[3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxyethoxy]ethylamino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]-3-acetyloxy-4-methyloxan-2-yl]methyl acetate.

What is the SMILES notation for [5-acetamido-6-[2-[2-[[5-[2-[2-[3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxyethoxy]ethylamino]-4-[[5-[2-[2-[3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxyethoxy]ethylamino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]-3-acetyloxy-4-methyloxan-2-yl]methyl acetate?

The canonical SMILES for [5-acetamido-6-[2-[2-[[5-[2-[2-[3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxyethoxy]ethylamino]-4-[[5-[2-[2-[3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxyethoxy]ethylamino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]-3-acetyloxy-4-methyloxan-2-yl]methyl acetate is CC(=O)NC1C(OCCOCCNC(=O)CCC(NC(=O)CCC(NC(=O)OCc2ccccc2)C(=O)NCCOCCOC2OC(COC(C)=O)C(OC(C)=O)C(C)C2NC(C)=O)C(=O)NCCOCCOC2OC(COC(C)=O)C(OC(C)=O)C(C)C2NC(C)=O)OC(COC(C)=O)C(OC(C)=O)C1C.

What is the InChIKey of [5-acetamido-6-[2-[2-[[5-[2-[2-[3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxyethoxy]ethylamino]-4-[[5-[2-[2-[3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxyethoxy]ethylamino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]-3-acetyloxy-4-methyloxan-2-yl]methyl acetate?

The InChIKey is ICMFNBPMNSEQCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H106N8O30/c1-38-58(73-41(4)78)66(105-53(35-98-44(7)81)61(38)102-47(10)84)95-31-28-92-25-22-70-56(87)20-18-51(64(89)71-23-26-93-29-32-96-67-59(74-42(5)79)39(2)62(103-48(11)85)54(106-67)36-99-45(8)82)76-57(88)21-19-52(77-69(91)101-34-50-16-14-13-15-17-50)65(90)72-24-27-94-30-33-97-68-60(75-43(6)80)40(3)63(104-49(12)86)55(107-68)37-100-46(9)83/h13-17,38-40,51-55,58-63,66-68H,18-37H2,1-12H3,(H,70,87)(H,71,89)(H,72,90)(H,73,78)(H,74,79)(H,75,80)(H,76,88)(H,77,91).

What are the key properties of [5-acetamido-6-[2-[2-[[5-[2-[2-[3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxyethoxy]ethylamino]-4-[[5-[2-[2-[3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxyethoxy]ethylamino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]-3-acetyloxy-4-methyloxan-2-yl]methyl acetate?

[5-acetamido-6-[2-[2-[[5-[2-[2-[3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxyethoxy]ethylamino]-4-[[5-[2-[2-[3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxyethoxy]ethylamino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]-3-acetyloxy-4-methyloxan-2-yl]methyl acetate has a molecular weight of 1527.63 g/mol, XLogP of -1.14, 45 rotatable bonds, 8 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for [5-acetamido-6-[2-[2-[[5-[2-[2-[3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxyethoxy]ethylamino]-4-[[5-[2-[2-[3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxyethoxy]ethylamino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]-3-acetyloxy-4-methyloxan-2-yl]methyl acetate is sourced from PubChem (CID 134310218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).