benzyl 12-[[2-[3-[2-[2-[2-[(3S,4S,5S,6S)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylcarbamoyl]-5-[2-[2-[2-[(3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylcarbamoyl]anilino]-2-oxoethyl]amino]-12-oxododecanoate

C69H100N6O28 — CID 157021150

About benzyl 12-[[2-[3-[2-[2-[2-[(3S,4S,5S,6S)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylcarbamoyl]-5-[2-[2-[2-[(3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylcarbamoyl]anilino]-2-oxoethyl]amino]-12-oxododecanoate

benzyl 12-[[2-[3-[2-[2-[2-[(3S,4S,5S,6S)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylcarbamoyl]-5-[2-[2-[2-[(3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylcarbamoyl]anilino]-2-oxoethyl]amino]-12-oxododecanoate (PubChem CID 157021150) has the molecular formula C69H100N6O28 and a molecular weight of 1461.57 g/mol. Its IUPAC name is benzyl 12-[[2-[3-[2-[2-[2-[(3S,4S,5S,6S)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylcarbamoyl]-5-[2-[2-[2-[(3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylcarbamoyl]anilino]-2-oxoethyl]amino]-12-oxododecanoate.

Molecular Properties

• Compound Name: benzyl 12-[[2-[3-[2-[2-[2-[(3S,4S,5S,6S)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylcarbamoyl]-5-[2-[2-[2-[(3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylcarbamoyl]anilino]-2-oxoethyl]amino]-12-oxododecanoate
• PubChem CID: 157021150
• Molecular Formula: C69H100N6O28
• Molecular Weight: 1461.57 g/mol
• Exact Mass: 1460.66
• IUPAC Name: benzyl 12-[[2-[3-[2-[2-[2-[(3S,4S,5S,6S)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylcarbamoyl]-5-[2-[2-[2-[(3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylcarbamoyl]anilino]-2-oxoethyl]amino]-12-oxododecanoate
• SMILES: CC(=O)N[C@@H]1C(OCCOCCOCCNC(=O)c2cc(NC(=O)CNC(=O)CCCCCCCCCCC(=O)OCc3ccccc3)cc(C(=O)NCCOCCOCCOC3O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3NC(C)=O)c2)O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
• InChI: InChI=1S/C69H100N6O28/c1-43(76)73-60-64(100-49(7)82)62(98-47(5)80)55(41-95-45(3)78)102-68(60)93-34-32-91-30-28-89-26-24-70-66(87)52-36-53(38-54(37-52)75-58(85)39-72-57(84)22-18-13-11-9-10-12-14-19-23-59(86)97-40-51-20-16-15-17-21-51)67(88)71-25-27-90-29-31-92-33-35-94-69-61(74-44(2)77)65(101-50(8)83)63(99-48(6)81)56(103-69)42-96-46(4)79/h15-17,20-21,36-38,55-56,60-65,68-69H,9-14,18-19,22-35,39-42H2,1-8H3,(H,70,87)(H,71,88)(H,72,84)(H,73,76)(H,74,77)(H,75,85)/t55-,56+,60-,61+,62+,63-,64-,65+,68?,69?
• InChIKey: QURSDOSOSSQXLI-FTBGRJCDSA-N
• XLogP: 2.26
• TPSA: 432.54 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 28
• Rotatable Bonds: 48
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1461.57
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	28

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 benzyl 12-[[2-[3-[2-[2-[2-[(3S,4S,5S,6S)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylcarbamoyl]-5-[2-[2-[2-[(3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylcarbamoyl]anilino]-2-oxoethyl]amino]-12-oxododecanoate?

The IUPAC name of benzyl 12-[[2-[3-[2-[2-[2-[(3S,4S,5S,6S)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylcarbamoyl]-5-[2-[2-[2-[(3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylcarbamoyl]anilino]-2-oxoethyl]amino]-12-oxododecanoate (CID 157021150) is benzyl 12-[[2-[3-[2-[2-[2-[(3S,4S,5S,6S)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylcarbamoyl]-5-[2-[2-[2-[(3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylcarbamoyl]anilino]-2-oxoethyl]amino]-12-oxododecanoate.

What is the SMILES notation for benzyl 12-[[2-[3-[2-[2-[2-[(3S,4S,5S,6S)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylcarbamoyl]-5-[2-[2-[2-[(3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylcarbamoyl]anilino]-2-oxoethyl]amino]-12-oxododecanoate?

The canonical SMILES for benzyl 12-[[2-[3-[2-[2-[2-[(3S,4S,5S,6S)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylcarbamoyl]-5-[2-[2-[2-[(3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylcarbamoyl]anilino]-2-oxoethyl]amino]-12-oxododecanoate is CC(=O)N[C@@H]1C(OCCOCCOCCNC(=O)c2cc(NC(=O)CNC(=O)CCCCCCCCCCC(=O)OCc3ccccc3)cc(C(=O)NCCOCCOCCOC3O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3NC(C)=O)c2)O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O.

What is the InChIKey of benzyl 12-[[2-[3-[2-[2-[2-[(3S,4S,5S,6S)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylcarbamoyl]-5-[2-[2-[2-[(3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylcarbamoyl]anilino]-2-oxoethyl]amino]-12-oxododecanoate?

The InChIKey is QURSDOSOSSQXLI-FTBGRJCDSA-N. The full InChI is InChI=1S/C69H100N6O28/c1-43(76)73-60-64(100-49(7)82)62(98-47(5)80)55(41-95-45(3)78)102-68(60)93-34-32-91-30-28-89-26-24-70-66(87)52-36-53(38-54(37-52)75-58(85)39-72-57(84)22-18-13-11-9-10-12-14-19-23-59(86)97-40-51-20-16-15-17-21-51)67(88)71-25-27-90-29-31-92-33-35-94-69-61(74-44(2)77)65(101-50(8)83)63(99-48(6)81)56(103-69)42-96-46(4)79/h15-17,20-21,36-38,55-56,60-65,68-69H,9-14,18-19,22-35,39-42H2,1-8H3,(H,70,87)(H,71,88)(H,72,84)(H,73,76)(H,74,77)(H,75,85)/t55-,56+,60-,61+,62+,63-,64-,65+,68?,69?.

What are the key properties of benzyl 12-[[2-[3-[2-[2-[2-[(3S,4S,5S,6S)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylcarbamoyl]-5-[2-[2-[2-[(3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylcarbamoyl]anilino]-2-oxoethyl]amino]-12-oxododecanoate?

benzyl 12-[[2-[3-[2-[2-[2-[(3S,4S,5S,6S)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylcarbamoyl]-5-[2-[2-[2-[(3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylcarbamoyl]anilino]-2-oxoethyl]amino]-12-oxododecanoate has a molecular weight of 1461.57 g/mol, XLogP of 2.26, 48 rotatable bonds, 6 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 12-[[2-[3-[2-[2-[2-[(3S,4S,5S,6S)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylcarbamoyl]-5-[2-[2-[2-[(3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylcarbamoyl]anilino]-2-oxoethyl]amino]-12-oxododecanoate is sourced from PubChem (CID 157021150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).