CID 177430922

C50H72N4O4 — CID 177430922

IUPAC—
SMILESCCCCCCc1cc(-c2ccc(C(=O)NC3CC(C)(C)N([O])C(C)(C)C3)cc2)c(CCCCCC)cc1-c1ccc(C(=O)NC2CC(C)(C)N([O])C(C)(C)C2)cc1
InChIInChI=1S/C50H72N4O4/c1-11-13-15-17-19-39-29-44(36-23-27-38(28-24-36)46(56)52-42-33-49(7,8)54(58)50(9,10)34-42)40(20-18-16-14-12-2)30-43(39)35-21-25-37(26-22-35)45(55)51-41-31-47(3,4)53(57)48(5,6)32-41/h21-30,41-42H,11-20,31-34H2,1-10H3,(H,51,55)(H,52,56)
InChIKeyWVACGMYSSTUHQF-UHFFFAOYSA-N
MW793.15 g/mol
LogP11.46
Rot. Bonds16

About CID 177430922

CID 177430922 (PubChem CID 177430922) has the molecular formula C50H72N4O4 and a molecular weight of 793.15 g/mol.

Molecular Properties

Compound NameCID 177430922
PubChem CID177430922
Molecular FormulaC50H72N4O4
Molecular Weight793.15 g/mol
Exact Mass792.56
IUPAC Name—
SMILESCCCCCCc1cc(-c2ccc(C(=O)NC3CC(C)(C)N([O])C(C)(C)C3)cc2)c(CCCCCC)cc1-c1ccc(C(=O)NC2CC(C)(C)N([O])C(C)(C)C2)cc1
InChIInChI=1S/C50H72N4O4/c1-11-13-15-17-19-39-29-44(36-23-27-38(28-24-36)46(56)52-42-33-49(7,8)54(58)50(9,10)34-42)40(20-18-16-14-12-2)30-43(39)35-21-25-37(26-22-35)45(55)51-41-31-47(3,4)53(57)48(5,6)32-41/h21-30,41-42H,11-20,31-34H2,1-10H3,(H,51,55)(H,52,56)
InChIKeyWVACGMYSSTUHQF-UHFFFAOYSA-N
XLogP11.46
TPSA104.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.15
LogP ≤ 511.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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1-N-heptyl-4-N-(2,2,6,6-tetramethylpiperidin-4-yl)benzene-1,4-dicarboxamide
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3-dodecyl-4-phenylbenzoic acid
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4-decyl-N-[(3S)-pyrrolidin-3-yl]benzamide;hydrochloride
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4-(2-decyl-4-hydroxyphenyl)benzoic acid
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3-[(4-decylbenzoyl)amino]pyrrolidine-1-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of CID 177430922?
The IUPAC name of CID 177430922 (CID 177430922) is not available.
What is the SMILES notation for CID 177430922?
The canonical SMILES for CID 177430922 is CCCCCCc1cc(-c2ccc(C(=O)NC3CC(C)(C)N([O])C(C)(C)C3)cc2)c(CCCCCC)cc1-c1ccc(C(=O)NC2CC(C)(C)N([O])C(C)(C)C2)cc1.
What is the InChIKey of CID 177430922?
The InChIKey is WVACGMYSSTUHQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H72N4O4/c1-11-13-15-17-19-39-29-44(36-23-27-38(28-24-36)46(56)52-42-33-49(7,8)54(58)50(9,10)34-42)40(20-18-16-14-12-2)30-43(39)35-21-25-37(26-22-35)45(55)51-41-31-47(3,4)53(57)48(5,6)32-41/h21-30,41-42H,11-20,31-34H2,1-10H3,(H,51,55)(H,52,56).
What are the key properties of CID 177430922?
CID 177430922 has a molecular weight of 793.15 g/mol, XLogP of 11.46, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177430922 is sourced from PubChem (CID 177430922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).