butoxy-[[3,5-dimethyl-4-[4-[[(2S)-2-[(2-methylpyrazole-3-carbonyl)amino]-3,3-diphenylpropanoyl]amino]phenyl]pyrazol-1-yl]methoxy]-hydroxy-[(2-methylpropan-2-yl)oxy]phosphanium

C40H50N6O6P+ — CID 163511812

IUPACbutoxy-[[3,5-dimethyl-4-[4-[[(2S)-2-[(2-methylpyrazole-3-carbonyl)amino]-3,3-diphenylpropanoyl]amino]phenyl]pyrazol-1-yl]methoxy]-hydroxy-[(2-methylpropan-2-yl)oxy]phosphanium
SMILESCCCCO[P+](O)(OCn1nc(C)c(-c2ccc(NC(=O)[C@@H](NC(=O)c3ccnn3C)C(c3ccccc3)c3ccccc3)cc2)c1C)OC(C)(C)C
InChIInChI=1S/C40H49N6O6P/c1-8-9-26-50-53(49,52-40(4,5)6)51-27-46-29(3)35(28(2)44-46)32-20-22-33(23-21-32)42-39(48)37(43-38(47)34-24-25-41-45(34)7)36(30-16-12-10-13-17-30)31-18-14-11-15-19-31/h10-25,36-37,49H,8-9,26-27H2,1-7H3,(H-,42,43,47,48)/p+1/t37-,53?/m0/s1
InChIKeyKKEIEJISSKRJKR-AILDCKLTSA-O
MW741.85 g/mol
LogP7.75
Rot. Bonds16

About butoxy-[[3,5-dimethyl-4-[4-[[(2S)-2-[(2-methylpyrazole-3-carbonyl)amino]-3,3-diphenylpropanoyl]amino]phenyl]pyrazol-1-yl]methoxy]-hydroxy-[(2-methylpropan-2-yl)oxy]phosphanium

butoxy-[[3,5-dimethyl-4-[4-[[(2S)-2-[(2-methylpyrazole-3-carbonyl)amino]-3,3-diphenylpropanoyl]amino]phenyl]pyrazol-1-yl]methoxy]-hydroxy-[(2-methylpropan-2-yl)oxy]phosphanium (PubChem CID 163511812) has the molecular formula C40H50N6O6P+ and a molecular weight of 741.85 g/mol. Its IUPAC name is butoxy-[[3,5-dimethyl-4-[4-[[(2S)-2-[(2-methylpyrazole-3-carbonyl)amino]-3,3-diphenylpropanoyl]amino]phenyl]pyrazol-1-yl]methoxy]-hydroxy-[(2-methylpropan-2-yl)oxy]phosphanium.

Molecular Properties

Compound Namebutoxy-[[3,5-dimethyl-4-[4-[[(2S)-2-[(2-methylpyrazole-3-carbonyl)amino]-3,3-diphenylpropanoyl]amino]phenyl]pyrazol-1-yl]methoxy]-hydroxy-[(2-methylpropan-2-yl)oxy]phosphanium
PubChem CID163511812
Molecular FormulaC40H50N6O6P+
Molecular Weight741.85 g/mol
Exact Mass741.35
IUPAC Namebutoxy-[[3,5-dimethyl-4-[4-[[(2S)-2-[(2-methylpyrazole-3-carbonyl)amino]-3,3-diphenylpropanoyl]amino]phenyl]pyrazol-1-yl]methoxy]-hydroxy-[(2-methylpropan-2-yl)oxy]phosphanium
SMILESCCCCO[P+](O)(OCn1nc(C)c(-c2ccc(NC(=O)[C@@H](NC(=O)c3ccnn3C)C(c3ccccc3)c3ccccc3)cc2)c1C)OC(C)(C)C
InChIInChI=1S/C40H49N6O6P/c1-8-9-26-50-53(49,52-40(4,5)6)51-27-46-29(3)35(28(2)44-46)32-20-22-33(23-21-32)42-39(48)37(43-38(47)34-24-25-41-45(34)7)36(30-16-12-10-13-17-30)31-18-14-11-15-19-31/h10-25,36-37,49H,8-9,26-27H2,1-7H3,(H-,42,43,47,48)/p+1/t37-,53?/m0/s1
InChIKeyKKEIEJISSKRJKR-AILDCKLTSA-O
XLogP7.75
TPSA141.76 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.85
LogP ≤ 57.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze butoxy-[[3,5-dimethyl-4-[4-[[(2S)-2-[(2-methylpyrazole-3-carbonyl)amino]-3,3-diphenylpropanoyl]amino]phenyl]pyrazol-1-yl]methoxy]-hydroxy-[(2-methylpropan-2-yl)oxy]phosphanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of butoxy-[[3,5-dimethyl-4-[4-[[(2S)-2-[(2-methylpyrazole-3-carbonyl)amino]-3,3-diphenylpropanoyl]amino]phenyl]pyrazol-1-yl]methoxy]-hydroxy-[(2-methylpropan-2-yl)oxy]phosphanium?
The IUPAC name of butoxy-[[3,5-dimethyl-4-[4-[[(2S)-2-[(2-methylpyrazole-3-carbonyl)amino]-3,3-diphenylpropanoyl]amino]phenyl]pyrazol-1-yl]methoxy]-hydroxy-[(2-methylpropan-2-yl)oxy]phosphanium (CID 163511812) is butoxy-[[3,5-dimethyl-4-[4-[[(2S)-2-[(2-methylpyrazole-3-carbonyl)amino]-3,3-diphenylpropanoyl]amino]phenyl]pyrazol-1-yl]methoxy]-hydroxy-[(2-methylpropan-2-yl)oxy]phosphanium.
What is the SMILES notation for butoxy-[[3,5-dimethyl-4-[4-[[(2S)-2-[(2-methylpyrazole-3-carbonyl)amino]-3,3-diphenylpropanoyl]amino]phenyl]pyrazol-1-yl]methoxy]-hydroxy-[(2-methylpropan-2-yl)oxy]phosphanium?
The canonical SMILES for butoxy-[[3,5-dimethyl-4-[4-[[(2S)-2-[(2-methylpyrazole-3-carbonyl)amino]-3,3-diphenylpropanoyl]amino]phenyl]pyrazol-1-yl]methoxy]-hydroxy-[(2-methylpropan-2-yl)oxy]phosphanium is CCCCO[P+](O)(OCn1nc(C)c(-c2ccc(NC(=O)[C@@H](NC(=O)c3ccnn3C)C(c3ccccc3)c3ccccc3)cc2)c1C)OC(C)(C)C.
What is the InChIKey of butoxy-[[3,5-dimethyl-4-[4-[[(2S)-2-[(2-methylpyrazole-3-carbonyl)amino]-3,3-diphenylpropanoyl]amino]phenyl]pyrazol-1-yl]methoxy]-hydroxy-[(2-methylpropan-2-yl)oxy]phosphanium?
The InChIKey is KKEIEJISSKRJKR-AILDCKLTSA-O. The full InChI is InChI=1S/C40H49N6O6P/c1-8-9-26-50-53(49,52-40(4,5)6)51-27-46-29(3)35(28(2)44-46)32-20-22-33(23-21-32)42-39(48)37(43-38(47)34-24-25-41-45(34)7)36(30-16-12-10-13-17-30)31-18-14-11-15-19-31/h10-25,36-37,49H,8-9,26-27H2,1-7H3,(H-,42,43,47,48)/p+1/t37-,53?/m0/s1.
What are the key properties of butoxy-[[3,5-dimethyl-4-[4-[[(2S)-2-[(2-methylpyrazole-3-carbonyl)amino]-3,3-diphenylpropanoyl]amino]phenyl]pyrazol-1-yl]methoxy]-hydroxy-[(2-methylpropan-2-yl)oxy]phosphanium?
butoxy-[[3,5-dimethyl-4-[4-[[(2S)-2-[(2-methylpyrazole-3-carbonyl)amino]-3,3-diphenylpropanoyl]amino]phenyl]pyrazol-1-yl]methoxy]-hydroxy-[(2-methylpropan-2-yl)oxy]phosphanium has a molecular weight of 741.85 g/mol, XLogP of 7.75, 16 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for butoxy-[[3,5-dimethyl-4-[4-[[(2S)-2-[(2-methylpyrazole-3-carbonyl)amino]-3,3-diphenylpropanoyl]amino]phenyl]pyrazol-1-yl]methoxy]-hydroxy-[(2-methylpropan-2-yl)oxy]phosphanium is sourced from PubChem (CID 163511812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).