CID 59919895

C34H49N4O4 — CID 59919895

IUPAC—
SMILESC=C(C)c1cccc(C(C)(C)NC(=O)NC(C)CO[CH]COCC(C)NC(=O)NC(C)(C)c2cccc(C(=C)C)c2)c1
InChIInChI=1S/C34H49N4O4/c1-23(2)27-13-11-15-29(19-27)33(7,8)37-31(39)35-25(5)21-41-17-18-42-22-26(6)36-32(40)38-34(9,10)30-16-12-14-28(20-30)24(3)4/h11-17,19-20,25-26H,1,3,18,21-22H2,2,4-10H3,(H2,35,37,39)(H2,36,38,40)
InChIKeyPKAHFZLXVQFWGY-UHFFFAOYSA-N
MW577.79 g/mol
LogP6.49
Rot. Bonds15

About CID 59919895

CID 59919895 (PubChem CID 59919895) has the molecular formula C34H49N4O4 and a molecular weight of 577.79 g/mol.

Molecular Properties

Compound NameCID 59919895
PubChem CID59919895
Molecular FormulaC34H49N4O4
Molecular Weight577.79 g/mol
Exact Mass577.38
IUPAC Name—
SMILESC=C(C)c1cccc(C(C)(C)NC(=O)NC(C)CO[CH]COCC(C)NC(=O)NC(C)(C)c2cccc(C(=C)C)c2)c1
InChIInChI=1S/C34H49N4O4/c1-23(2)27-13-11-15-29(19-27)33(7,8)37-31(39)35-25(5)21-41-17-18-42-22-26(6)36-32(40)38-34(9,10)30-16-12-14-28(20-30)24(3)4/h11-17,19-20,25-26H,1,3,18,21-22H2,2,4-10H3,(H2,35,37,39)(H2,36,38,40)
InChIKeyPKAHFZLXVQFWGY-UHFFFAOYSA-N
XLogP6.49
TPSA100.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.79
LogP ≤ 56.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 59919895?
The IUPAC name of CID 59919895 (CID 59919895) is not available.
What is the SMILES notation for CID 59919895?
The canonical SMILES for CID 59919895 is C=C(C)c1cccc(C(C)(C)NC(=O)NC(C)CO[CH]COCC(C)NC(=O)NC(C)(C)c2cccc(C(=C)C)c2)c1.
What is the InChIKey of CID 59919895?
The InChIKey is PKAHFZLXVQFWGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H49N4O4/c1-23(2)27-13-11-15-29(19-27)33(7,8)37-31(39)35-25(5)21-41-17-18-42-22-26(6)36-32(40)38-34(9,10)30-16-12-14-28(20-30)24(3)4/h11-17,19-20,25-26H,1,3,18,21-22H2,2,4-10H3,(H2,35,37,39)(H2,36,38,40).
What are the key properties of CID 59919895?
CID 59919895 has a molecular weight of 577.79 g/mol, XLogP of 6.49, 15 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59919895 is sourced from PubChem (CID 59919895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).