4-[methyl-[4-[4-[(4-phenylbenzoyl)amino]butyl]phenyl]sulfanylphosphoryl]oxane-4-carboxamide

C30H35N2O4PS — CID 142895896

IUPAC4-[methyl-[4-[4-[(4-phenylbenzoyl)amino]butyl]phenyl]sulfanylphosphoryl]oxane-4-carboxamide
SMILESCP(=O)(Sc1ccc(CCCCNC(=O)c2ccc(-c3ccccc3)cc2)cc1)C1(C(N)=O)CCOCC1
InChIInChI=1S/C30H35N2O4PS/c1-37(35,30(29(31)34)18-21-36-22-19-30)38-27-16-10-23(11-17-27)7-5-6-20-32-28(33)26-14-12-25(13-15-26)24-8-3-2-4-9-24/h2-4,8-17H,5-7,18-22H2,1H3,(H2,31,34)(H,32,33)
InChIKeyKXTJPBIPIAYNMG-UHFFFAOYSA-N
MW550.66 g/mol
LogP6.14
Rot. Bonds11

About 4-[methyl-[4-[4-[(4-phenylbenzoyl)amino]butyl]phenyl]sulfanylphosphoryl]oxane-4-carboxamide

4-[methyl-[4-[4-[(4-phenylbenzoyl)amino]butyl]phenyl]sulfanylphosphoryl]oxane-4-carboxamide (PubChem CID 142895896) has the molecular formula C30H35N2O4PS and a molecular weight of 550.66 g/mol. Its IUPAC name is 4-[methyl-[4-[4-[(4-phenylbenzoyl)amino]butyl]phenyl]sulfanylphosphoryl]oxane-4-carboxamide.

Molecular Properties

Compound Name4-[methyl-[4-[4-[(4-phenylbenzoyl)amino]butyl]phenyl]sulfanylphosphoryl]oxane-4-carboxamide
PubChem CID142895896
Molecular FormulaC30H35N2O4PS
Molecular Weight550.66 g/mol
Exact Mass550.21
IUPAC Name4-[methyl-[4-[4-[(4-phenylbenzoyl)amino]butyl]phenyl]sulfanylphosphoryl]oxane-4-carboxamide
SMILESCP(=O)(Sc1ccc(CCCCNC(=O)c2ccc(-c3ccccc3)cc2)cc1)C1(C(N)=O)CCOCC1
InChIInChI=1S/C30H35N2O4PS/c1-37(35,30(29(31)34)18-21-36-22-19-30)38-27-16-10-23(11-17-27)7-5-6-20-32-28(33)26-14-12-25(13-15-26)24-8-3-2-4-9-24/h2-4,8-17H,5-7,18-22H2,1H3,(H2,31,34)(H,32,33)
InChIKeyKXTJPBIPIAYNMG-UHFFFAOYSA-N
XLogP6.14
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.66
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-[2-[[2-(4-methoxyphenyl)acetyl]amino]ethoxy]phenyl]sulfanyl-methylphosphoryl]oxane-4-carboxamide
CID 142185869
N-butyl-4-phenylbenzamide
CID 3637649
4-chloro-N-(4-phenylbutyl)benzamide
CID 2057490
4-(morpholine-4-carbonyl)-N-(3-phenylpropyl)benzamide
CID 109045457
(4S)-5-oxo-4-[(4-phenylbenzoyl)amino]-5-(4-phenylbutylamino)pentanoic acid
CID 67332259
N-(3-acetamidopropyl)-4-phenylbenzamide
CID 38450168
4-[[4-[2-(1,3-benzoxazol-2-ylsulfanyl)ethoxy]phenyl]sulfanyl-methylphosphoryl]oxane-4-carboxamide
CID 142185876
N-pentyl-4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzamide
CID 24605190
3-[[4-[7-[4-(3-acetylphenyl)phenyl]sulfanylheptyl]benzoyl]amino]propanoic acid
CID 67485943
4-amino-N-(3-phenylpropyl)benzamide
CID 10658614
4-N-tert-butyl-1-N-(3-phenylpropyl)benzene-1,4-dicarboxamide
CID 48846619
6-methoxy-N-(4-phenylbutyl)naphthalene-2-carboxamide
CID 110169894

Frequently Asked Questions

What is the IUPAC name of 4-[methyl-[4-[4-[(4-phenylbenzoyl)amino]butyl]phenyl]sulfanylphosphoryl]oxane-4-carboxamide?
The IUPAC name of 4-[methyl-[4-[4-[(4-phenylbenzoyl)amino]butyl]phenyl]sulfanylphosphoryl]oxane-4-carboxamide (CID 142895896) is 4-[methyl-[4-[4-[(4-phenylbenzoyl)amino]butyl]phenyl]sulfanylphosphoryl]oxane-4-carboxamide.
What is the SMILES notation for 4-[methyl-[4-[4-[(4-phenylbenzoyl)amino]butyl]phenyl]sulfanylphosphoryl]oxane-4-carboxamide?
The canonical SMILES for 4-[methyl-[4-[4-[(4-phenylbenzoyl)amino]butyl]phenyl]sulfanylphosphoryl]oxane-4-carboxamide is CP(=O)(Sc1ccc(CCCCNC(=O)c2ccc(-c3ccccc3)cc2)cc1)C1(C(N)=O)CCOCC1.
What is the InChIKey of 4-[methyl-[4-[4-[(4-phenylbenzoyl)amino]butyl]phenyl]sulfanylphosphoryl]oxane-4-carboxamide?
The InChIKey is KXTJPBIPIAYNMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N2O4PS/c1-37(35,30(29(31)34)18-21-36-22-19-30)38-27-16-10-23(11-17-27)7-5-6-20-32-28(33)26-14-12-25(13-15-26)24-8-3-2-4-9-24/h2-4,8-17H,5-7,18-22H2,1H3,(H2,31,34)(H,32,33).
What are the key properties of 4-[methyl-[4-[4-[(4-phenylbenzoyl)amino]butyl]phenyl]sulfanylphosphoryl]oxane-4-carboxamide?
4-[methyl-[4-[4-[(4-phenylbenzoyl)amino]butyl]phenyl]sulfanylphosphoryl]oxane-4-carboxamide has a molecular weight of 550.66 g/mol, XLogP of 6.14, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl-[4-[4-[(4-phenylbenzoyl)amino]butyl]phenyl]sulfanylphosphoryl]oxane-4-carboxamide is sourced from PubChem (CID 142895896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).