CID 70229467

C28H36NO5PS — CID 70229467

IUPAC—
SMILESCSCCC(NC(=O)c1ccc(C(CCC2CCCCC2)P(=O)=O)cc1-c1ccccc1C)C(=O)O
InChIInChI=1S/C28H36NO5PS/c1-19-8-6-7-11-22(19)24-18-21(26(35(33)34)15-12-20-9-4-3-5-10-20)13-14-23(24)27(30)29-25(28(31)32)16-17-36-2/h6-8,11,13-14,18,20,25-26H,3-5,9-10,12,15-17H2,1-2H3,(H,29,30)(H,31,32)
InChIKeyOPIXRFPTHYQRPU-UHFFFAOYSA-N
MW529.64 g/mol
LogP7.17
Rot. Bonds12

About CID 70229467

CID 70229467 (PubChem CID 70229467) has the molecular formula C28H36NO5PS and a molecular weight of 529.64 g/mol.

Molecular Properties

Compound NameCID 70229467
PubChem CID70229467
Molecular FormulaC28H36NO5PS
Molecular Weight529.64 g/mol
Exact Mass529.21
IUPAC Name—
SMILESCSCCC(NC(=O)c1ccc(C(CCC2CCCCC2)P(=O)=O)cc1-c1ccccc1C)C(=O)O
InChIInChI=1S/C28H36NO5PS/c1-19-8-6-7-11-22(19)24-18-21(26(35(33)34)15-12-20-9-4-3-5-10-20)13-14-23(24)27(30)29-25(28(31)32)16-17-36-2/h6-8,11,13-14,18,20,25-26H,3-5,9-10,12,15-17H2,1-2H3,(H,29,30)(H,31,32)
InChIKeyOPIXRFPTHYQRPU-UHFFFAOYSA-N
XLogP7.17
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.64
LogP ≤ 57.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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lithium;2-[[4-[1-(1-cyclohexylpentan-2-ylamino)ethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride
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(2S)-2-[[4-(4-cyclohexylbutoxy)-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59949623
lithium;(2S)-2-[[4-[2-(benzenesulfonyl)-4-cyclohexylbutyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride
CID 173282447
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lithium;2-[[4-[2-(benzenesulfonyl)-4-cyclohexylbutyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride
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2-[[4-[3-cyclohexylpropoxy(pyridazin-4-yl)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 70226433
(2S)-2-[[4-[(E)-3-cyclohexylprop-1-enyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59953598
ethyl (2S)-2-[[4-[(2-cyclohexylethylamino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 10815574
lithium;2-[[4-[[1-(3-chlorophenyl)-3-cyclohexylpropoxy]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride
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lithium;2-[[4-[(E)-3-cyclohexylprop-1-enyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride
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Frequently Asked Questions

What is the IUPAC name of CID 70229467?
The IUPAC name of CID 70229467 (CID 70229467) is not available.
What is the SMILES notation for CID 70229467?
The canonical SMILES for CID 70229467 is CSCCC(NC(=O)c1ccc(C(CCC2CCCCC2)P(=O)=O)cc1-c1ccccc1C)C(=O)O.
What is the InChIKey of CID 70229467?
The InChIKey is OPIXRFPTHYQRPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36NO5PS/c1-19-8-6-7-11-22(19)24-18-21(26(35(33)34)15-12-20-9-4-3-5-10-20)13-14-23(24)27(30)29-25(28(31)32)16-17-36-2/h6-8,11,13-14,18,20,25-26H,3-5,9-10,12,15-17H2,1-2H3,(H,29,30)(H,31,32).
What are the key properties of CID 70229467?
CID 70229467 has a molecular weight of 529.64 g/mol, XLogP of 7.17, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 70229467 is sourced from PubChem (CID 70229467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).