CID 139600332

C41H42Cl2FN5O5 — CID 139600332

IUPAC—
SMILESO=C1CCC(N2Cc3c(CCCCCNC(=O)[C@@H]4NC5(CCCCC5)[C@@]5(C(=O)Nc6cc(Cl)ccc65)[C@H]4c4cccc(Cl)c4F)cccc3C2=O)C(=O)N1
InChIInChI=1S/C41H42Cl2FN5O5/c42-24-14-15-28-30(21-24)46-39(54)41(28)33(26-12-8-13-29(43)34(26)44)35(48-40(41)18-4-2-5-19-40)37(52)45-20-6-1-3-9-23-10-7-11-25-27(23)22-49(38(25)53)31-16-17-32(50)47-36(31)51/h7-8,10-15,21,31,33,35,48H,1-6,9,16-20,22H2,(H,45,52)(H,46,54)(H,47,50,51)/t31?,33-,35+,41+/m0/s1
InChIKeyBANRYGZZIMCKNA-OYGJEQPESA-N
MW774.72 g/mol
LogP6.07
Rot. Bonds9

About CID 139600332

CID 139600332 (PubChem CID 139600332) has the molecular formula C41H42Cl2FN5O5 and a molecular weight of 774.72 g/mol.

Molecular Properties

Compound NameCID 139600332
PubChem CID139600332
Molecular FormulaC41H42Cl2FN5O5
Molecular Weight774.72 g/mol
Exact Mass773.25
IUPAC Name—
SMILESO=C1CCC(N2Cc3c(CCCCCNC(=O)[C@@H]4NC5(CCCCC5)[C@@]5(C(=O)Nc6cc(Cl)ccc65)[C@H]4c4cccc(Cl)c4F)cccc3C2=O)C(=O)N1
InChIInChI=1S/C41H42Cl2FN5O5/c42-24-14-15-28-30(21-24)46-39(54)41(28)33(26-12-8-13-29(43)34(26)44)35(48-40(41)18-4-2-5-19-40)37(52)45-20-6-1-3-9-23-10-7-11-25-27(23)22-49(38(25)53)31-16-17-32(50)47-36(31)51/h7-8,10-15,21,31,33,35,48H,1-6,9,16-20,22H2,(H,45,52)(H,46,54)(H,47,50,51)/t31?,33-,35+,41+/m0/s1
InChIKeyBANRYGZZIMCKNA-OYGJEQPESA-N
XLogP6.07
TPSA136.71 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.72
LogP ≤ 56.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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(2'R,3R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-1-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentylcarbamoyl]cyclohexyl]-2-oxospiro[indole-3,4'-pyrrolidine]-2'-carboxamide
CID 138586536
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Frequently Asked Questions

What is the IUPAC name of CID 139600332?
The IUPAC name of CID 139600332 (CID 139600332) is not available.
What is the SMILES notation for CID 139600332?
The canonical SMILES for CID 139600332 is O=C1CCC(N2Cc3c(CCCCCNC(=O)[C@@H]4NC5(CCCCC5)[C@@]5(C(=O)Nc6cc(Cl)ccc65)[C@H]4c4cccc(Cl)c4F)cccc3C2=O)C(=O)N1.
What is the InChIKey of CID 139600332?
The InChIKey is BANRYGZZIMCKNA-OYGJEQPESA-N. The full InChI is InChI=1S/C41H42Cl2FN5O5/c42-24-14-15-28-30(21-24)46-39(54)41(28)33(26-12-8-13-29(43)34(26)44)35(48-40(41)18-4-2-5-19-40)37(52)45-20-6-1-3-9-23-10-7-11-25-27(23)22-49(38(25)53)31-16-17-32(50)47-36(31)51/h7-8,10-15,21,31,33,35,48H,1-6,9,16-20,22H2,(H,45,52)(H,46,54)(H,47,50,51)/t31?,33-,35+,41+/m0/s1.
What are the key properties of CID 139600332?
CID 139600332 has a molecular weight of 774.72 g/mol, XLogP of 6.07, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 139600332 is sourced from PubChem (CID 139600332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).