CID 146581988

C33H49FN4O6 — CID 146581988

IUPAC—
SMILESCC(C)(N)CNC(=O)CC1CCC2(CC1)OOC1(O2)C2CC3CC1CC(C(O)NCCCNC(=O)c1ccc(F)cc1)(C3)C2
InChIInChI=1S/C33H49FN4O6/c1-30(2,35)20-38-27(39)16-21-8-10-32(11-9-21)42-33(44-43-32)24-14-22-15-25(33)19-31(17-22,18-24)29(41)37-13-3-12-36-28(40)23-4-6-26(34)7-5-23/h4-7,21-22,24-25,29,37,41H,3,8-20,35H2,1-2H3,(H,36,40)(H,38,39)
InChIKeyAWDRKNGTUWGNSJ-UHFFFAOYSA-N
MW616.78 g/mol
LogP3.48
Rot. Bonds11

About CID 146581988

CID 146581988 (PubChem CID 146581988) has the molecular formula C33H49FN4O6 and a molecular weight of 616.78 g/mol.

Molecular Properties

Compound NameCID 146581988
PubChem CID146581988
Molecular FormulaC33H49FN4O6
Molecular Weight616.78 g/mol
Exact Mass616.36
IUPAC Name—
SMILESCC(C)(N)CNC(=O)CC1CCC2(CC1)OOC1(O2)C2CC3CC1CC(C(O)NCCCNC(=O)c1ccc(F)cc1)(C3)C2
InChIInChI=1S/C33H49FN4O6/c1-30(2,35)20-38-27(39)16-21-8-10-32(11-9-21)42-33(44-43-32)24-14-22-15-25(33)19-31(17-22,18-24)29(41)37-13-3-12-36-28(40)23-4-6-26(34)7-5-23/h4-7,21-22,24-25,29,37,41H,3,8-20,35H2,1-2H3,(H,36,40)(H,38,39)
InChIKeyAWDRKNGTUWGNSJ-UHFFFAOYSA-N
XLogP3.48
TPSA144.17 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.78
LogP ≤ 53.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 146581988?
The IUPAC name of CID 146581988 (CID 146581988) is not available.
What is the SMILES notation for CID 146581988?
The canonical SMILES for CID 146581988 is CC(C)(N)CNC(=O)CC1CCC2(CC1)OOC1(O2)C2CC3CC1CC(C(O)NCCCNC(=O)c1ccc(F)cc1)(C3)C2.
What is the InChIKey of CID 146581988?
The InChIKey is AWDRKNGTUWGNSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H49FN4O6/c1-30(2,35)20-38-27(39)16-21-8-10-32(11-9-21)42-33(44-43-32)24-14-22-15-25(33)19-31(17-22,18-24)29(41)37-13-3-12-36-28(40)23-4-6-26(34)7-5-23/h4-7,21-22,24-25,29,37,41H,3,8-20,35H2,1-2H3,(H,36,40)(H,38,39).
What are the key properties of CID 146581988?
CID 146581988 has a molecular weight of 616.78 g/mol, XLogP of 3.48, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 146581988 is sourced from PubChem (CID 146581988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).