CID 59482393

C44H78N16O4 — CID 59482393

IUPAC—
SMILESCN(c1nc(NC2CC(C)(C)N([O])C(C)(C)C2)nc(NC2CC(C)(C)N([O])C(C)(C)C2)n1)N(C)c1nc(NC2CC(C)(C)N([O])C(C)(C)C2)nc(NC2CC(C)(C)N([O])C(C)(C)C2)n1
InChIInChI=1S/C44H78N16O4/c1-37(2)19-27(20-38(3,4)57(37)61)45-31-49-32(46-28-21-39(5,6)58(62)40(7,8)22-28)52-35(51-31)55(17)56(18)36-53-33(47-29-23-41(9,10)59(63)42(11,12)24-29)50-34(54-36)48-30-25-43(13,14)60(64)44(15,16)26-30/h27-30H,19-26H2,1-18H3,(H2,45,46,49,51,52)(H2,47,48,50,53,54)
InChIKeyCKLPGEOEFNBPLA-UHFFFAOYSA-N
MW895.22 g/mol
LogP6.66
Rot. Bonds11

About CID 59482393

CID 59482393 (PubChem CID 59482393) has the molecular formula C44H78N16O4 and a molecular weight of 895.22 g/mol.

Molecular Properties

Compound NameCID 59482393
PubChem CID59482393
Molecular FormulaC44H78N16O4
Molecular Weight895.22 g/mol
Exact Mass894.64
IUPAC Name—
SMILESCN(c1nc(NC2CC(C)(C)N([O])C(C)(C)C2)nc(NC2CC(C)(C)N([O])C(C)(C)C2)n1)N(C)c1nc(NC2CC(C)(C)N([O])C(C)(C)C2)nc(NC2CC(C)(C)N([O])C(C)(C)C2)n1
InChIInChI=1S/C44H78N16O4/c1-37(2)19-27(20-38(3,4)57(37)61)45-31-49-32(46-28-21-39(5,6)58(62)40(7,8)22-28)52-35(51-31)55(17)56(18)36-53-33(47-29-23-41(9,10)59(63)42(11,12)24-29)50-34(54-36)48-30-25-43(13,14)60(64)44(15,16)26-30/h27-30H,19-26H2,1-18H3,(H2,45,46,49,51,52)(H2,47,48,50,53,54)
InChIKeyCKLPGEOEFNBPLA-UHFFFAOYSA-N
XLogP6.66
TPSA224.50 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500895.22
LogP ≤ 56.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 59482393?
The IUPAC name of CID 59482393 (CID 59482393) is not available.
What is the SMILES notation for CID 59482393?
The canonical SMILES for CID 59482393 is CN(c1nc(NC2CC(C)(C)N([O])C(C)(C)C2)nc(NC2CC(C)(C)N([O])C(C)(C)C2)n1)N(C)c1nc(NC2CC(C)(C)N([O])C(C)(C)C2)nc(NC2CC(C)(C)N([O])C(C)(C)C2)n1.
What is the InChIKey of CID 59482393?
The InChIKey is CKLPGEOEFNBPLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H78N16O4/c1-37(2)19-27(20-38(3,4)57(37)61)45-31-49-32(46-28-21-39(5,6)58(62)40(7,8)22-28)52-35(51-31)55(17)56(18)36-53-33(47-29-23-41(9,10)59(63)42(11,12)24-29)50-34(54-36)48-30-25-43(13,14)60(64)44(15,16)26-30/h27-30H,19-26H2,1-18H3,(H2,45,46,49,51,52)(H2,47,48,50,53,54).
What are the key properties of CID 59482393?
CID 59482393 has a molecular weight of 895.22 g/mol, XLogP of 6.66, 11 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59482393 is sourced from PubChem (CID 59482393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).