N-[3-[[hydroxy(methyl)boranyl]-[4-[[hydroxy(methyl)boranyl]-[2-[[[hydroxy(methyl)boranyl]-[4-[[hydroxy(methyl)boranyl]-[3-[[hydroxy(methyl)boranyl]-methylamino]propyl]amino]butyl]amino]methyl]-8-(tetradecanoylamino)octyl]amino]butyl]amino]propyl]-N-dimethylboronamidic acid;12-[[(2R,3S,4R)-2,3,4,6-tetrahydroxyhexanoyl]amino]-N-undecyldodecanamide;hydrate

C74H163B6N9O14 — CID 160827846

About N-[3-[[hydroxy(methyl)boranyl]-[4-[[hydroxy(methyl)boranyl]-[2-[[[hydroxy(methyl)boranyl]-[4-[[hydroxy(methyl)boranyl]-[3-[[hydroxy(methyl)boranyl]-methylamino]propyl]amino]butyl]amino]methyl]-8-(tetradecanoylamino)octyl]amino]butyl]amino]propyl]-N-dimethylboronamidic acid;12-[[(2R,3S,4R)-2,3,4,6-tetrahydroxyhexanoyl]amino]-N-undecyldodecanamide;hydrate

N-[3-[[hydroxy(methyl)boranyl]-[4-[[hydroxy(methyl)boranyl]-[2-[[[hydroxy(methyl)boranyl]-[4-[[hydroxy(methyl)boranyl]-[3-[[hydroxy(methyl)boranyl]-methylamino]propyl]amino]butyl]amino]methyl]-8-(tetradecanoylamino)octyl]amino]butyl]amino]propyl]-N-dimethylboronamidic acid;12-[[(2R,3S,4R)-2,3,4,6-tetrahydroxyhexanoyl]amino]-N-undecyldodecanamide;hydrate (PubChem CID 160827846) has the molecular formula C74H163B6N9O14 and a molecular weight of 1468.04 g/mol. Its IUPAC name is N-[3-[[hydroxy(methyl)boranyl]-[4-[[hydroxy(methyl)boranyl]-[2-[[[hydroxy(methyl)boranyl]-[4-[[hydroxy(methyl)boranyl]-[3-[[hydroxy(methyl)boranyl]-methylamino]propyl]amino]butyl]amino]methyl]-8-(tetradecanoylamino)octyl]amino]butyl]amino]propyl]-N-dimethylboronamidic acid;12-[[(2R,3S,4R)-2,3,4,6-tetrahydroxyhexanoyl]amino]-N-undecyldodecanamide;hydrate.

Molecular Properties

• Compound Name: N-[3-[[hydroxy(methyl)boranyl]-[4-[[hydroxy(methyl)boranyl]-[2-[[[hydroxy(methyl)boranyl]-[4-[[hydroxy(methyl)boranyl]-[3-[[hydroxy(methyl)boranyl]-methylamino]propyl]amino]butyl]amino]methyl]-8-(tetradecanoylamino)octyl]amino]butyl]amino]propyl]-N-dimethylboronamidic acid;12-[[(2R,3S,4R)-2,3,4,6-tetrahydroxyhexanoyl]amino]-N-undecyldodecanamide;hydrate
• PubChem CID: 160827846
• Molecular Formula: C74H163B6N9O14
• Molecular Weight: 1468.04 g/mol
• Exact Mass: 1468.29
• IUPAC Name: N-[3-[[hydroxy(methyl)boranyl]-[4-[[hydroxy(methyl)boranyl]-[2-[[[hydroxy(methyl)boranyl]-[4-[[hydroxy(methyl)boranyl]-[3-[[hydroxy(methyl)boranyl]-methylamino]propyl]amino]butyl]amino]methyl]-8-(tetradecanoylamino)octyl]amino]butyl]amino]propyl]-N-dimethylboronamidic acid;12-[[(2R,3S,4R)-2,3,4,6-tetrahydroxyhexanoyl]amino]-N-undecyldodecanamide;hydrate
• SMILES: CCCCCCCCCCCCCC(=O)NCCCCCCC(CN(CCCCN(CCCN(C)B(C)O)B(C)O)B(C)O)CN(CCCCN(CCCN(C)B(C)O)B(C)O)B(C)O.CCCCCCCCCCCNC(=O)CCCCCCCCCCCNC(=O)[C@H](O)[C@@H](O)[C@H](O)CCO.O
• InChI: InChI=1S/C45H103B6N7O7.C29H58N2O6.H2O/c1-10-11-12-13-14-15-16-17-18-19-23-32-45(59)52-33-24-21-20-22-31-44(42-57(50(6)64)38-27-25-36-55(48(4)62)40-29-34-53(8)46(2)60)43-58(51(7)65)39-28-26-37-56(49(5)63)41-30-35-54(9)47(3)61;1-2-3-4-5-6-9-12-15-18-22-30-26(34)20-17-14-11-8-7-10-13-16-19-23-31-29(37)28(36)27(35)25(33)21-24-32;/h44,60-65H,10-43H2,1-9H3,(H,52,59);25,27-28,32-33,35-36H,2-24H2,1H3,(H,30,34)(H,31,37);1H2/t;25-,27+,28-;/m.1./s1
• InChIKey: DRNQBFMAGVRKND-YIMHDCFLSA-N
• XLogP: 8.74
• TPSA: 340.54 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 19
• Rotatable Bonds: 74
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1468.04
LogP ≤ 5	8.74
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[[hydroxy(methyl)boranyl]-[4-[[hydroxy(methyl)boranyl]-[2-[[[hydroxy(methyl)boranyl]-[4-[[hydroxy(methyl)boranyl]-[3-[[hydroxy(methyl)boranyl]-methylamino]propyl]amino]butyl]amino]methyl]-8-(tetradecanoylamino)octyl]amino]butyl]amino]propyl]-N-dimethylboronamidic acid;12-[[(2R,3S,4R)-2,3,4,6-tetrahydroxyhexanoyl]amino]-N-undecyldodecanamide;hydrate?

The IUPAC name of N-[3-[[hydroxy(methyl)boranyl]-[4-[[hydroxy(methyl)boranyl]-[2-[[[hydroxy(methyl)boranyl]-[4-[[hydroxy(methyl)boranyl]-[3-[[hydroxy(methyl)boranyl]-methylamino]propyl]amino]butyl]amino]methyl]-8-(tetradecanoylamino)octyl]amino]butyl]amino]propyl]-N-dimethylboronamidic acid;12-[[(2R,3S,4R)-2,3,4,6-tetrahydroxyhexanoyl]amino]-N-undecyldodecanamide;hydrate (CID 160827846) is N-[3-[[hydroxy(methyl)boranyl]-[4-[[hydroxy(methyl)boranyl]-[2-[[[hydroxy(methyl)boranyl]-[4-[[hydroxy(methyl)boranyl]-[3-[[hydroxy(methyl)boranyl]-methylamino]propyl]amino]butyl]amino]methyl]-8-(tetradecanoylamino)octyl]amino]butyl]amino]propyl]-N-dimethylboronamidic acid;12-[[(2R,3S,4R)-2,3,4,6-tetrahydroxyhexanoyl]amino]-N-undecyldodecanamide;hydrate.

What is the SMILES notation for N-[3-[[hydroxy(methyl)boranyl]-[4-[[hydroxy(methyl)boranyl]-[2-[[[hydroxy(methyl)boranyl]-[4-[[hydroxy(methyl)boranyl]-[3-[[hydroxy(methyl)boranyl]-methylamino]propyl]amino]butyl]amino]methyl]-8-(tetradecanoylamino)octyl]amino]butyl]amino]propyl]-N-dimethylboronamidic acid;12-[[(2R,3S,4R)-2,3,4,6-tetrahydroxyhexanoyl]amino]-N-undecyldodecanamide;hydrate?

The canonical SMILES for N-[3-[[hydroxy(methyl)boranyl]-[4-[[hydroxy(methyl)boranyl]-[2-[[[hydroxy(methyl)boranyl]-[4-[[hydroxy(methyl)boranyl]-[3-[[hydroxy(methyl)boranyl]-methylamino]propyl]amino]butyl]amino]methyl]-8-(tetradecanoylamino)octyl]amino]butyl]amino]propyl]-N-dimethylboronamidic acid;12-[[(2R,3S,4R)-2,3,4,6-tetrahydroxyhexanoyl]amino]-N-undecyldodecanamide;hydrate is CCCCCCCCCCCCCC(=O)NCCCCCCC(CN(CCCCN(CCCN(C)B(C)O)B(C)O)B(C)O)CN(CCCCN(CCCN(C)B(C)O)B(C)O)B(C)O.CCCCCCCCCCCNC(=O)CCCCCCCCCCCNC(=O)[C@H](O)[C@@H](O)[C@H](O)CCO.O.

What is the InChIKey of N-[3-[[hydroxy(methyl)boranyl]-[4-[[hydroxy(methyl)boranyl]-[2-[[[hydroxy(methyl)boranyl]-[4-[[hydroxy(methyl)boranyl]-[3-[[hydroxy(methyl)boranyl]-methylamino]propyl]amino]butyl]amino]methyl]-8-(tetradecanoylamino)octyl]amino]butyl]amino]propyl]-N-dimethylboronamidic acid;12-[[(2R,3S,4R)-2,3,4,6-tetrahydroxyhexanoyl]amino]-N-undecyldodecanamide;hydrate?

The InChIKey is DRNQBFMAGVRKND-YIMHDCFLSA-N. The full InChI is InChI=1S/C45H103B6N7O7.C29H58N2O6.H2O/c1-10-11-12-13-14-15-16-17-18-19-23-32-45(59)52-33-24-21-20-22-31-44(42-57(50(6)64)38-27-25-36-55(48(4)62)40-29-34-53(8)46(2)60)43-58(51(7)65)39-28-26-37-56(49(5)63)41-30-35-54(9)47(3)61;1-2-3-4-5-6-9-12-15-18-22-30-26(34)20-17-14-11-8-7-10-13-16-19-23-31-29(37)28(36)27(35)25(33)21-24-32;/h44,60-65H,10-43H2,1-9H3,(H,52,59);25,27-28,32-33,35-36H,2-24H2,1H3,(H,30,34)(H,31,37);1H2/t;25-,27+,28-;/m.1./s1.

What are the key properties of N-[3-[[hydroxy(methyl)boranyl]-[4-[[hydroxy(methyl)boranyl]-[2-[[[hydroxy(methyl)boranyl]-[4-[[hydroxy(methyl)boranyl]-[3-[[hydroxy(methyl)boranyl]-methylamino]propyl]amino]butyl]amino]methyl]-8-(tetradecanoylamino)octyl]amino]butyl]amino]propyl]-N-dimethylboronamidic acid;12-[[(2R,3S,4R)-2,3,4,6-tetrahydroxyhexanoyl]amino]-N-undecyldodecanamide;hydrate?

N-[3-[[hydroxy(methyl)boranyl]-[4-[[hydroxy(methyl)boranyl]-[2-[[[hydroxy(methyl)boranyl]-[4-[[hydroxy(methyl)boranyl]-[3-[[hydroxy(methyl)boranyl]-methylamino]propyl]amino]butyl]amino]methyl]-8-(tetradecanoylamino)octyl]amino]butyl]amino]propyl]-N-dimethylboronamidic acid;12-[[(2R,3S,4R)-2,3,4,6-tetrahydroxyhexanoyl]amino]-N-undecyldodecanamide;hydrate has a molecular weight of 1468.04 g/mol, XLogP of 8.74, 74 rotatable bonds, 13 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[hydroxy(methyl)boranyl]-[4-[[hydroxy(methyl)boranyl]-[2-[[[hydroxy(methyl)boranyl]-[4-[[hydroxy(methyl)boranyl]-[3-[[hydroxy(methyl)boranyl]-methylamino]propyl]amino]butyl]amino]methyl]-8-(tetradecanoylamino)octyl]amino]butyl]amino]propyl]-N-dimethylboronamidic acid;12-[[(2R,3S,4R)-2,3,4,6-tetrahydroxyhexanoyl]amino]-N-undecyldodecanamide;hydrate is sourced from PubChem (CID 160827846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).