ethyl N-[6-[[1,3-bis[3-[3-[5-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-6-oxohexyl]carbamate

C64H119N11O27 — CID 90334154

About ethyl N-[6-[[1,3-bis[3-[3-[5-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-6-oxohexyl]carbamate

ethyl N-[6-[[1,3-bis[3-[3-[5-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-6-oxohexyl]carbamate (PubChem CID 90334154) has the molecular formula C64H119N11O27 and a molecular weight of 1474.71 g/mol. Its IUPAC name is ethyl N-[6-[[1,3-bis[3-[3-[5-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-6-oxohexyl]carbamate.

Molecular Properties

• Compound Name: ethyl N-[6-[[1,3-bis[3-[3-[5-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-6-oxohexyl]carbamate
• PubChem CID: 90334154
• Molecular Formula: C64H119N11O27
• Molecular Weight: 1474.71 g/mol
• Exact Mass: 1473.83
• IUPAC Name: ethyl N-[6-[[1,3-bis[3-[3-[5-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-6-oxohexyl]carbamate
• SMILES: CCOC(=O)NCCCCCC(=O)NC(COCCC(=O)NCCCNC(=O)CCCCOC1OC(CO)C(O)C(O)C1N)(COCCC(=O)NCCCNC(=O)CCCCOC1OC(CO)C(O)C(O)C1N)COCCC(=O)NCCCNC(=O)CCCCOC1OC(CO)C(O)C(O)C1N
• InChI: InChI=1S/C64H119N11O27/c1-2-96-63(92)74-22-8-3-4-18-50(85)75-64(38-93-32-19-47(82)71-26-12-23-68-44(79)15-5-9-29-97-60-51(65)57(89)54(86)41(35-76)100-60,39-94-33-20-48(83)72-27-13-24-69-45(80)16-6-10-30-98-61-52(66)58(90)55(87)42(36-77)101-61)40-95-34-21-49(84)73-28-14-25-70-46(81)17-7-11-31-99-62-53(67)59(91)56(88)43(37-78)102-62/h41-43,51-62,76-78,86-91H,2-40,65-67H2,1H3,(H,68,79)(H,69,80)(H,70,81)(H,71,82)(H,72,83)(H,73,84)(H,74,92)(H,75,85)
• InChIKey: DSLNICLDWRQJQI-UHFFFAOYSA-N
• XLogP: -6.90
• TPSA: 585.23 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 30
• Rotatable Bonds: 56
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1474.71
LogP ≤ 5	-6.90
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl N-[6-[[1,3-bis[3-[3-[5-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-6-oxohexyl]carbamate?

The IUPAC name of ethyl N-[6-[[1,3-bis[3-[3-[5-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-6-oxohexyl]carbamate (CID 90334154) is ethyl N-[6-[[1,3-bis[3-[3-[5-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-6-oxohexyl]carbamate.

What is the SMILES notation for ethyl N-[6-[[1,3-bis[3-[3-[5-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-6-oxohexyl]carbamate?

The canonical SMILES for ethyl N-[6-[[1,3-bis[3-[3-[5-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-6-oxohexyl]carbamate is CCOC(=O)NCCCCCC(=O)NC(COCCC(=O)NCCCNC(=O)CCCCOC1OC(CO)C(O)C(O)C1N)(COCCC(=O)NCCCNC(=O)CCCCOC1OC(CO)C(O)C(O)C1N)COCCC(=O)NCCCNC(=O)CCCCOC1OC(CO)C(O)C(O)C1N.

What is the InChIKey of ethyl N-[6-[[1,3-bis[3-[3-[5-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-6-oxohexyl]carbamate?

The InChIKey is DSLNICLDWRQJQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H119N11O27/c1-2-96-63(92)74-22-8-3-4-18-50(85)75-64(38-93-32-19-47(82)71-26-12-23-68-44(79)15-5-9-29-97-60-51(65)57(89)54(86)41(35-76)100-60,39-94-33-20-48(83)72-27-13-24-69-45(80)16-6-10-30-98-61-52(66)58(90)55(87)42(36-77)101-61)40-95-34-21-49(84)73-28-14-25-70-46(81)17-7-11-31-99-62-53(67)59(91)56(88)43(37-78)102-62/h41-43,51-62,76-78,86-91H,2-40,65-67H2,1H3,(H,68,79)(H,69,80)(H,70,81)(H,71,82)(H,72,83)(H,73,84)(H,74,92)(H,75,85).

What are the key properties of ethyl N-[6-[[1,3-bis[3-[3-[5-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-6-oxohexyl]carbamate?

ethyl N-[6-[[1,3-bis[3-[3-[5-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-6-oxohexyl]carbamate has a molecular weight of 1474.71 g/mol, XLogP of -6.90, 56 rotatable bonds, 20 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl N-[6-[[1,3-bis[3-[3-[5-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-6-oxohexyl]carbamate is sourced from PubChem (CID 90334154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).