N-[4-[[hydroxy(methyl)boranyl]amino]butyl]-N-[2-[[[hydroxy(methyl)boranyl]-[4-[[hydroxy(methyl)boranyl]amino]butyl]amino]methyl]-8-[24-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]tetracosanoylamino]octyl]-methylboronamidic acid

C51H110B4N6O11 — CID 59071679

IUPACN-[4-[[hydroxy(methyl)boranyl]amino]butyl]-N-[2-[[[hydroxy(methyl)boranyl]-[4-[[hydroxy(methyl)boranyl]amino]butyl]amino]methyl]-8-[24-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]tetracosanoylamino]octyl]-methylboronamidic acid
SMILESCB(O)NCCCCN(CC(CCCCCCNC(=O)CCCCCCCCCCCCCCCCCCCCCCCNC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)CN(CCCCNB(C)O)B(C)O)B(C)O
InChIInChI=1S/C51H110B4N6O11/c1-52(69)58-38-30-32-40-60(54(3)71)42-45(43-61(55(4)72)41-33-31-39-59-53(2)70)34-26-23-25-28-36-56-47(64)35-27-22-20-18-16-14-12-10-8-6-5-7-9-11-13-15-17-19-21-24-29-37-57-51(68)50(67)49(66)48(65)46(63)44-62/h45-46,48-50,58-59,62-63,65-67,69-72H,5-44H2,1-4H3,(H,56,64)(H,57,68)/t46-,48-,49+,50-/m1/s1
InChIKeyKBXUTEALZOQKEQ-JLNNHVTJSA-N
MW1026.72 g/mol
LogP4.59
Rot. Bonds54

About N-[4-[[hydroxy(methyl)boranyl]amino]butyl]-N-[2-[[[hydroxy(methyl)boranyl]-[4-[[hydroxy(methyl)boranyl]amino]butyl]amino]methyl]-8-[24-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]tetracosanoylamino]octyl]-methylboronamidic acid

N-[4-[[hydroxy(methyl)boranyl]amino]butyl]-N-[2-[[[hydroxy(methyl)boranyl]-[4-[[hydroxy(methyl)boranyl]amino]butyl]amino]methyl]-8-[24-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]tetracosanoylamino]octyl]-methylboronamidic acid (PubChem CID 59071679) has the molecular formula C51H110B4N6O11 and a molecular weight of 1026.72 g/mol. Its IUPAC name is N-[4-[[hydroxy(methyl)boranyl]amino]butyl]-N-[2-[[[hydroxy(methyl)boranyl]-[4-[[hydroxy(methyl)boranyl]amino]butyl]amino]methyl]-8-[24-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]tetracosanoylamino]octyl]-methylboronamidic acid.

Molecular Properties

Compound NameN-[4-[[hydroxy(methyl)boranyl]amino]butyl]-N-[2-[[[hydroxy(methyl)boranyl]-[4-[[hydroxy(methyl)boranyl]amino]butyl]amino]methyl]-8-[24-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]tetracosanoylamino]octyl]-methylboronamidic acid
PubChem CID59071679
Molecular FormulaC51H110B4N6O11
Molecular Weight1026.72 g/mol
Exact Mass1026.86
IUPAC NameN-[4-[[hydroxy(methyl)boranyl]amino]butyl]-N-[2-[[[hydroxy(methyl)boranyl]-[4-[[hydroxy(methyl)boranyl]amino]butyl]amino]methyl]-8-[24-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]tetracosanoylamino]octyl]-methylboronamidic acid
SMILESCB(O)NCCCCN(CC(CCCCCCNC(=O)CCCCCCCCCCCCCCCCCCCCCCCNC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)CN(CCCCNB(C)O)B(C)O)B(C)O
InChIInChI=1S/C51H110B4N6O11/c1-52(69)58-38-30-32-40-60(54(3)71)42-45(43-61(55(4)72)41-33-31-39-59-53(2)70)34-26-23-25-28-36-56-47(64)35-27-22-20-18-16-14-12-10-8-6-5-7-9-11-13-15-17-19-21-24-29-37-57-51(68)50(67)49(66)48(65)46(63)44-62/h45-46,48-50,58-59,62-63,65-67,69-72H,5-44H2,1-4H3,(H,56,64)(H,57,68)/t46-,48-,49+,50-/m1/s1
InChIKeyKBXUTEALZOQKEQ-JLNNHVTJSA-N
XLogP4.59
TPSA270.81 Ų
H-Bond Donors13
H-Bond Acceptors15
Rotatable Bonds54
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001026.72
LogP ≤ 54.59
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze N-[4-[[hydroxy(methyl)boranyl]amino]butyl]-N-[2-[[[hydroxy(methyl)boranyl]-[4-[[hydroxy(methyl)boranyl]amino]butyl]amino]methyl]-8-[24-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]tetracosanoylamino]octyl]-methylboronamidic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[hydroxy(methyl)boranyl]amino]butyl]-N-[2-[[[hydroxy(methyl)boranyl]-[4-[[hydroxy(methyl)boranyl]amino]butyl]amino]methyl]-8-[24-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]tetracosanoylamino]octyl]-methylboronamidic acid?
The IUPAC name of N-[4-[[hydroxy(methyl)boranyl]amino]butyl]-N-[2-[[[hydroxy(methyl)boranyl]-[4-[[hydroxy(methyl)boranyl]amino]butyl]amino]methyl]-8-[24-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]tetracosanoylamino]octyl]-methylboronamidic acid (CID 59071679) is N-[4-[[hydroxy(methyl)boranyl]amino]butyl]-N-[2-[[[hydroxy(methyl)boranyl]-[4-[[hydroxy(methyl)boranyl]amino]butyl]amino]methyl]-8-[24-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]tetracosanoylamino]octyl]-methylboronamidic acid.
What is the SMILES notation for N-[4-[[hydroxy(methyl)boranyl]amino]butyl]-N-[2-[[[hydroxy(methyl)boranyl]-[4-[[hydroxy(methyl)boranyl]amino]butyl]amino]methyl]-8-[24-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]tetracosanoylamino]octyl]-methylboronamidic acid?
The canonical SMILES for N-[4-[[hydroxy(methyl)boranyl]amino]butyl]-N-[2-[[[hydroxy(methyl)boranyl]-[4-[[hydroxy(methyl)boranyl]amino]butyl]amino]methyl]-8-[24-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]tetracosanoylamino]octyl]-methylboronamidic acid is CB(O)NCCCCN(CC(CCCCCCNC(=O)CCCCCCCCCCCCCCCCCCCCCCCNC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)CN(CCCCNB(C)O)B(C)O)B(C)O.
What is the InChIKey of N-[4-[[hydroxy(methyl)boranyl]amino]butyl]-N-[2-[[[hydroxy(methyl)boranyl]-[4-[[hydroxy(methyl)boranyl]amino]butyl]amino]methyl]-8-[24-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]tetracosanoylamino]octyl]-methylboronamidic acid?
The InChIKey is KBXUTEALZOQKEQ-JLNNHVTJSA-N. The full InChI is InChI=1S/C51H110B4N6O11/c1-52(69)58-38-30-32-40-60(54(3)71)42-45(43-61(55(4)72)41-33-31-39-59-53(2)70)34-26-23-25-28-36-56-47(64)35-27-22-20-18-16-14-12-10-8-6-5-7-9-11-13-15-17-19-21-24-29-37-57-51(68)50(67)49(66)48(65)46(63)44-62/h45-46,48-50,58-59,62-63,65-67,69-72H,5-44H2,1-4H3,(H,56,64)(H,57,68)/t46-,48-,49+,50-/m1/s1.
What are the key properties of N-[4-[[hydroxy(methyl)boranyl]amino]butyl]-N-[2-[[[hydroxy(methyl)boranyl]-[4-[[hydroxy(methyl)boranyl]amino]butyl]amino]methyl]-8-[24-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]tetracosanoylamino]octyl]-methylboronamidic acid?
N-[4-[[hydroxy(methyl)boranyl]amino]butyl]-N-[2-[[[hydroxy(methyl)boranyl]-[4-[[hydroxy(methyl)boranyl]amino]butyl]amino]methyl]-8-[24-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]tetracosanoylamino]octyl]-methylboronamidic acid has a molecular weight of 1026.72 g/mol, XLogP of 4.59, 54 rotatable bonds, 13 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[hydroxy(methyl)boranyl]amino]butyl]-N-[2-[[[hydroxy(methyl)boranyl]-[4-[[hydroxy(methyl)boranyl]amino]butyl]amino]methyl]-8-[24-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]tetracosanoylamino]octyl]-methylboronamidic acid is sourced from PubChem (CID 59071679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).