CID 72640163

C67H134B6N10O7 — CID 72640163

IUPAC—
SMILES[B]C(=O)N(CCCCN(CCCN(C)B(C)O)B(C)O)CC(CCCCCCNC(=O)CCCCCCCCCCC=CCCCCCCCCCCC=CCCCCCCCCCCCN=[N+]=[N-])CN(CCCCN(CCCN(C)B(C)O)B(C)O)C([B])=O
InChIInChI=1S/C67H134B6N10O7/c1-70(87)78(5)54-48-60-82(72(3)89)58-46-44-56-80(66(68)85)62-64(63-81(67(69)86)57-45-47-59-83(73(4)90)61-49-55-79(6)71(2)88)50-40-37-39-42-52-75-65(84)51-41-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-43-53-76-77-74/h17-20,64,87-90H,7-16,21-63H2,1-6H3,(H,75,84)
InChIKeyRURFWPZWLJRYCV-UHFFFAOYSA-N
MW1256.74 g/mol
LogP14.23
Rot. Bonds67

About CID 72640163

CID 72640163 (PubChem CID 72640163) has the molecular formula C67H134B6N10O7 and a molecular weight of 1256.74 g/mol.

Molecular Properties

Compound NameCID 72640163
PubChem CID72640163
Molecular FormulaC67H134B6N10O7
Molecular Weight1256.74 g/mol
Exact Mass1257.10
IUPAC Name—
SMILES[B]C(=O)N(CCCCN(CCCN(C)B(C)O)B(C)O)CC(CCCCCCNC(=O)CCCCCCCCCCC=CCCCCCCCCCCC=CCCCCCCCCCCCN=[N+]=[N-])CN(CCCCN(CCCN(C)B(C)O)B(C)O)C([B])=O
InChIInChI=1S/C67H134B6N10O7/c1-70(87)78(5)54-48-60-82(72(3)89)58-46-44-56-80(66(68)85)62-64(63-81(67(69)86)57-45-47-59-83(73(4)90)61-49-55-79(6)71(2)88)50-40-37-39-42-52-75-65(84)51-41-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-43-53-76-77-74/h17-20,64,87-90H,7-16,21-63H2,1-6H3,(H,75,84)
InChIKeyRURFWPZWLJRYCV-UHFFFAOYSA-N
XLogP14.23
TPSA212.36 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds67
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001256.74
LogP ≤ 514.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

N-[4-[[8-(24-aminotetracosanoylamino)-2-[[4-[[hydroxy(methyl)boranyl]-[3-[[hydroxy(methyl)boranyl]-methylamino]propyl]amino]butylamino]methyl]octyl]amino]butyl]-N-[3-[[hydroxy(methyl)boranyl]-methylamino]propyl]-methylboronamidic acid;methyl(oxo)borane
CID 158672947
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
(9Z,12Z)-N-(6-azidohexyl)octadeca-9,12-dienamide
CID 53251543
N-(4-azidobutyl)heptanamide
CID 106386394
N-(4-azidobutyl)hexanamide
CID 106386708
5-(6-azidohexanoylamino)pentyl-tert-butylcarbamic acid
CID 118129737
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
18-azido-N-[2-[3-[[3-[2-(18-azidooctadecanoylamino)ethylamino]-3-oxopropyl]-[2-[bis[3-[2-(18-azidooctadecanoylamino)ethylamino]-3-oxopropyl]amino]ethyl]amino]propanoylamino]ethyl]octadecanamide
CID 175974190
5-(6-azidohexylamino)-5-oxopentanoic acid
CID 58992347
N-(3-aminopropyl)-6-azidohexanamide
CID 151488540
(E)-N,N-bis(4-acetamidobutyl)-15-methylhexadec-6-enamide
CID 145453486
3-[4-[3-[4-[3-[4-azidobutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 11828789

Frequently Asked Questions

What is the IUPAC name of CID 72640163?
The IUPAC name of CID 72640163 (CID 72640163) is not available.
What is the SMILES notation for CID 72640163?
The canonical SMILES for CID 72640163 is [B]C(=O)N(CCCCN(CCCN(C)B(C)O)B(C)O)CC(CCCCCCNC(=O)CCCCCCCCCCC=CCCCCCCCCCCC=CCCCCCCCCCCCN=[N+]=[N-])CN(CCCCN(CCCN(C)B(C)O)B(C)O)C([B])=O.
What is the InChIKey of CID 72640163?
The InChIKey is RURFWPZWLJRYCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H134B6N10O7/c1-70(87)78(5)54-48-60-82(72(3)89)58-46-44-56-80(66(68)85)62-64(63-81(67(69)86)57-45-47-59-83(73(4)90)61-49-55-79(6)71(2)88)50-40-37-39-42-52-75-65(84)51-41-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-43-53-76-77-74/h17-20,64,87-90H,7-16,21-63H2,1-6H3,(H,75,84).
What are the key properties of CID 72640163?
CID 72640163 has a molecular weight of 1256.74 g/mol, XLogP of 14.23, 67 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 72640163 is sourced from PubChem (CID 72640163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).