1-N,3-N-bis[2-[2-[2-[2-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethyl]-5-[[2-[[10-[3-ethyl-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-1-yl]-10-oxodecanoyl]amino]acetyl]amino]benzene-1,3-dicarboxamide;1-N,3-N-bis[2-[2-[2-[2-[(3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(propanoylamino)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethyl]-5-[[2-[[10-[3-ethyl-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-1-yl]-10-oxodecanoyl]amino]acetyl]amino]benzene-1,3-dicarboxamide

C124H210N14O48 — CID 163868471

About 1-N,3-N-bis[2-[2-[2-[2-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethyl]-5-[[2-[[10-[3-ethyl-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-1-yl]-10-oxodecanoyl]amino]acetyl]amino]benzene-1,3-dicarboxamide;1-N,3-N-bis[2-[2-[2-[2-[(3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(propanoylamino)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethyl]-5-[[2-[[10-[3-ethyl-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-1-yl]-10-oxodecanoyl]amino]acetyl]amino]benzene-1,3-dicarboxamide

1-N,3-N-bis[2-[2-[2-[2-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethyl]-5-[[2-[[10-[3-ethyl-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-1-yl]-10-oxodecanoyl]amino]acetyl]amino]benzene-1,3-dicarboxamide;1-N,3-N-bis[2-[2-[2-[2-[(3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(propanoylamino)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethyl]-5-[[2-[[10-[3-ethyl-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-1-yl]-10-oxodecanoyl]amino]acetyl]amino]benzene-1,3-dicarboxamide (PubChem CID 163868471) has the molecular formula C124H210N14O48 and a molecular weight of 2665.09 g/mol. Its IUPAC name is 1-N,3-N-bis[2-[2-[2-[2-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethyl]-5-[[2-[[10-[3-ethyl-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-1-yl]-10-oxodecanoyl]amino]acetyl]amino]benzene-1,3-dicarboxamide;1-N,3-N-bis[2-[2-[2-[2-[(3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(propanoylamino)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethyl]-5-[[2-[[10-[3-ethyl-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-1-yl]-10-oxodecanoyl]amino]acetyl]amino]benzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 1-N,3-N-bis[2-[2-[2-[2-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethyl]-5-[[2-[[10-[3-ethyl-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-1-yl]-10-oxodecanoyl]amino]acetyl]amino]benzene-1,3-dicarboxamide;1-N,3-N-bis[2-[2-[2-[2-[(3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(propanoylamino)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethyl]-5-[[2-[[10-[3-ethyl-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-1-yl]-10-oxodecanoyl]amino]acetyl]amino]benzene-1,3-dicarboxamide
• PubChem CID: 163868471
• Molecular Formula: C124H210N14O48
• Molecular Weight: 2665.09 g/mol
• Exact Mass: 2663.44
• IUPAC Name: 1-N,3-N-bis[2-[2-[2-[2-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethyl]-5-[[2-[[10-[3-ethyl-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-1-yl]-10-oxodecanoyl]amino]acetyl]amino]benzene-1,3-dicarboxamide;1-N,3-N-bis[2-[2-[2-[2-[(3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(propanoylamino)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethyl]-5-[[2-[[10-[3-ethyl-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-1-yl]-10-oxodecanoyl]amino]acetyl]amino]benzene-1,3-dicarboxamide
• SMILES: CCC(=O)N[C@H]1C(OCCOCCOCCOCCNC(=O)c2cc(NC(=O)CNC(=O)CCCCCCCCC(=O)N3CC(C)(CC)C(C)(CO)C3)cc(C(=O)NCCOCCOCCOCCOC3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(=O)CC)c2)O[C@H](CO)[C@H](O)[C@@H]1O.CCC1(C)CN(C(=O)CCCCCCCCC(=O)NCC(=O)Nc2cc(C(=O)NCCOCCOCCOCCOC3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=O)cc(C(=O)NCCOCCOCCOCCOC3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=O)c2)CC1(C)CO
• InChI: InChI=1S/C63H107N7O24.C61H103N7O24/c1-6-47(74)68-52-56(81)54(79)45(37-71)93-60(52)91-31-29-89-27-25-87-23-21-85-19-17-64-58(83)42-33-43(59(84)65-18-20-86-22-24-88-26-28-90-30-32-92-61-53(69-48(75)7-2)57(82)55(80)46(38-72)94-61)35-44(34-42)67-50(77)36-66-49(76)15-13-11-9-10-12-14-16-51(78)70-39-62(4,8-3)63(5,40-70)41-73;1-6-60(4)37-68(38-61(60,5)39-71)49(76)14-12-10-8-7-9-11-13-47(74)64-34-48(75)67-44-32-42(56(81)62-15-17-83-19-21-85-23-25-87-27-29-89-58-50(65-40(2)72)54(79)52(77)45(35-69)91-58)31-43(33-44)57(82)63-16-18-84-20-22-86-24-26-88-28-30-90-59-51(66-41(3)73)55(80)53(78)46(36-70)92-59/h33-35,45-46,52-57,60-61,71-73,79-82H,6-32,36-41H2,1-5H3,(H,64,83)(H,65,84)(H,66,76)(H,67,77)(H,68,74)(H,69,75);31-33,45-46,50-55,58-59,69-71,77-80H,6-30,34-39H2,1-5H3,(H,62,81)(H,63,82)(H,64,74)(H,65,72)(H,66,73)(H,67,75)/t45-,46-,52-,53-,54+,55+,56-,57-,60?,61?,62?,63?;45-,46-,50-,51-,52+,53+,54-,55-,58?,59?,60?,61?/m11/s1
• InChIKey: PISBJDRBMNBJSF-HTXXDCRGSA-N
• XLogP: -4.02
• TPSA: 857.64 Ų
• H-Bond Donors: 26
• H-Bond Acceptors: 48
• Rotatable Bonds: 94
• Heavy Atoms: 186
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2665.09
LogP ≤ 5	-4.02
H-Bond Donors ≤ 5	26
H-Bond Acceptors ≤ 10	48

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-N,3-N-bis[2-[2-[2-[2-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethyl]-5-[[2-[[10-[3-ethyl-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-1-yl]-10-oxodecanoyl]amino]acetyl]amino]benzene-1,3-dicarboxamide;1-N,3-N-bis[2-[2-[2-[2-[(3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(propanoylamino)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethyl]-5-[[2-[[10-[3-ethyl-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-1-yl]-10-oxodecanoyl]amino]acetyl]amino]benzene-1,3-dicarboxamide?

The IUPAC name of 1-N,3-N-bis[2-[2-[2-[2-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethyl]-5-[[2-[[10-[3-ethyl-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-1-yl]-10-oxodecanoyl]amino]acetyl]amino]benzene-1,3-dicarboxamide;1-N,3-N-bis[2-[2-[2-[2-[(3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(propanoylamino)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethyl]-5-[[2-[[10-[3-ethyl-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-1-yl]-10-oxodecanoyl]amino]acetyl]amino]benzene-1,3-dicarboxamide (CID 163868471) is 1-N,3-N-bis[2-[2-[2-[2-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethyl]-5-[[2-[[10-[3-ethyl-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-1-yl]-10-oxodecanoyl]amino]acetyl]amino]benzene-1,3-dicarboxamide;1-N,3-N-bis[2-[2-[2-[2-[(3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(propanoylamino)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethyl]-5-[[2-[[10-[3-ethyl-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-1-yl]-10-oxodecanoyl]amino]acetyl]amino]benzene-1,3-dicarboxamide.

What is the SMILES notation for 1-N,3-N-bis[2-[2-[2-[2-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethyl]-5-[[2-[[10-[3-ethyl-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-1-yl]-10-oxodecanoyl]amino]acetyl]amino]benzene-1,3-dicarboxamide;1-N,3-N-bis[2-[2-[2-[2-[(3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(propanoylamino)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethyl]-5-[[2-[[10-[3-ethyl-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-1-yl]-10-oxodecanoyl]amino]acetyl]amino]benzene-1,3-dicarboxamide?

The canonical SMILES for 1-N,3-N-bis[2-[2-[2-[2-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethyl]-5-[[2-[[10-[3-ethyl-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-1-yl]-10-oxodecanoyl]amino]acetyl]amino]benzene-1,3-dicarboxamide;1-N,3-N-bis[2-[2-[2-[2-[(3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(propanoylamino)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethyl]-5-[[2-[[10-[3-ethyl-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-1-yl]-10-oxodecanoyl]amino]acetyl]amino]benzene-1,3-dicarboxamide is CCC(=O)N[C@H]1C(OCCOCCOCCOCCNC(=O)c2cc(NC(=O)CNC(=O)CCCCCCCCC(=O)N3CC(C)(CC)C(C)(CO)C3)cc(C(=O)NCCOCCOCCOCCOC3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(=O)CC)c2)O[C@H](CO)[C@H](O)[C@@H]1O.CCC1(C)CN(C(=O)CCCCCCCCC(=O)NCC(=O)Nc2cc(C(=O)NCCOCCOCCOCCOC3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=O)cc(C(=O)NCCOCCOCCOCCOC3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=O)c2)CC1(C)CO.

What is the InChIKey of 1-N,3-N-bis[2-[2-[2-[2-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethyl]-5-[[2-[[10-[3-ethyl-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-1-yl]-10-oxodecanoyl]amino]acetyl]amino]benzene-1,3-dicarboxamide;1-N,3-N-bis[2-[2-[2-[2-[(3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(propanoylamino)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethyl]-5-[[2-[[10-[3-ethyl-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-1-yl]-10-oxodecanoyl]amino]acetyl]amino]benzene-1,3-dicarboxamide?

The InChIKey is PISBJDRBMNBJSF-HTXXDCRGSA-N. The full InChI is InChI=1S/C63H107N7O24.C61H103N7O24/c1-6-47(74)68-52-56(81)54(79)45(37-71)93-60(52)91-31-29-89-27-25-87-23-21-85-19-17-64-58(83)42-33-43(59(84)65-18-20-86-22-24-88-26-28-90-30-32-92-61-53(69-48(75)7-2)57(82)55(80)46(38-72)94-61)35-44(34-42)67-50(77)36-66-49(76)15-13-11-9-10-12-14-16-51(78)70-39-62(4,8-3)63(5,40-70)41-73;1-6-60(4)37-68(38-61(60,5)39-71)49(76)14-12-10-8-7-9-11-13-47(74)64-34-48(75)67-44-32-42(56(81)62-15-17-83-19-21-85-23-25-87-27-29-89-58-50(65-40(2)72)54(79)52(77)45(35-69)91-58)31-43(33-44)57(82)63-16-18-84-20-22-86-24-26-88-28-30-90-59-51(66-41(3)73)55(80)53(78)46(36-70)92-59/h33-35,45-46,52-57,60-61,71-73,79-82H,6-32,36-41H2,1-5H3,(H,64,83)(H,65,84)(H,66,76)(H,67,77)(H,68,74)(H,69,75);31-33,45-46,50-55,58-59,69-71,77-80H,6-30,34-39H2,1-5H3,(H,62,81)(H,63,82)(H,64,74)(H,65,72)(H,66,73)(H,67,75)/t45-,46-,52-,53-,54+,55+,56-,57-,60?,61?,62?,63?;45-,46-,50-,51-,52+,53+,54-,55-,58?,59?,60?,61?/m11/s1.

What are the key properties of 1-N,3-N-bis[2-[2-[2-[2-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethyl]-5-[[2-[[10-[3-ethyl-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-1-yl]-10-oxodecanoyl]amino]acetyl]amino]benzene-1,3-dicarboxamide;1-N,3-N-bis[2-[2-[2-[2-[(3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(propanoylamino)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethyl]-5-[[2-[[10-[3-ethyl-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-1-yl]-10-oxodecanoyl]amino]acetyl]amino]benzene-1,3-dicarboxamide?

1-N,3-N-bis[2-[2-[2-[2-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethyl]-5-[[2-[[10-[3-ethyl-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-1-yl]-10-oxodecanoyl]amino]acetyl]amino]benzene-1,3-dicarboxamide;1-N,3-N-bis[2-[2-[2-[2-[(3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(propanoylamino)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethyl]-5-[[2-[[10-[3-ethyl-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-1-yl]-10-oxodecanoyl]amino]acetyl]amino]benzene-1,3-dicarboxamide has a molecular weight of 2665.09 g/mol, XLogP of -4.02, 94 rotatable bonds, 26 hydrogen bond donors, and 48 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N,3-N-bis[2-[2-[2-[2-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethyl]-5-[[2-[[10-[3-ethyl-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-1-yl]-10-oxodecanoyl]amino]acetyl]amino]benzene-1,3-dicarboxamide;1-N,3-N-bis[2-[2-[2-[2-[(3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(propanoylamino)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethyl]-5-[[2-[[10-[3-ethyl-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-1-yl]-10-oxodecanoyl]amino]acetyl]amino]benzene-1,3-dicarboxamide is sourced from PubChem (CID 163868471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).