N-[3-methoxy-1-oxo-1-[[4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]propan-2-yl]pyrazine-2-carboxamide

C25H35BN4O5 — CID 174059720

IUPACN-[3-methoxy-1-oxo-1-[[4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]propan-2-yl]pyrazine-2-carboxamide
SMILESCOCC(NC(=O)c1cnccn1)C(=O)NC(CCCc1ccccc1)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C25H35BN4O5/c1-24(2)25(3,4)35-26(34-24)21(13-9-12-18-10-7-6-8-11-18)30-23(32)20(17-33-5)29-22(31)19-16-27-14-15-28-19/h6-8,10-11,14-16,20-21H,9,12-13,17H2,1-5H3,(H,29,31)(H,30,32)
InChIKeyUXDKYWOICDSWNR-UHFFFAOYSA-N
MW482.39 g/mol
LogP2.36
Rot. Bonds11

About N-[3-methoxy-1-oxo-1-[[4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]propan-2-yl]pyrazine-2-carboxamide

N-[3-methoxy-1-oxo-1-[[4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]propan-2-yl]pyrazine-2-carboxamide (PubChem CID 174059720) has the molecular formula C25H35BN4O5 and a molecular weight of 482.39 g/mol. Its IUPAC name is N-[3-methoxy-1-oxo-1-[[4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]propan-2-yl]pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[3-methoxy-1-oxo-1-[[4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]propan-2-yl]pyrazine-2-carboxamide
PubChem CID174059720
Molecular FormulaC25H35BN4O5
Molecular Weight482.39 g/mol
Exact Mass482.27
IUPAC NameN-[3-methoxy-1-oxo-1-[[4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]propan-2-yl]pyrazine-2-carboxamide
SMILESCOCC(NC(=O)c1cnccn1)C(=O)NC(CCCc1ccccc1)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C25H35BN4O5/c1-24(2)25(3,4)35-26(34-24)21(13-9-12-18-10-7-6-8-11-18)30-23(32)20(17-33-5)29-22(31)19-16-27-14-15-28-19/h6-8,10-11,14-16,20-21H,9,12-13,17H2,1-5H3,(H,29,31)(H,30,32)
InChIKeyUXDKYWOICDSWNR-UHFFFAOYSA-N
XLogP2.36
TPSA111.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.39
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[3-methoxy-1-[[(1R)-4-(4-methoxyphenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]-1-oxopropan-2-yl]pyrazine-2-carboxamide
CID 174051279
N-[1-[[4-(4-fluorophenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]-3-methoxy-1-oxopropan-2-yl]pyrazine-2-carboxamide
CID 174051539
N-[1-oxo-1-[[4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]-3-pyridin-2-yloxypropan-2-yl]pyrazine-2-carboxamide
CID 174051900
N-[3-methoxy-1-oxo-1-[[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]propan-2-yl]pyridine-2-carboxamide
CID 174060567
N-[(2S)-1-oxo-3-phenylsulfanyl-1-[[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]propan-2-yl]pyrazine-2-carboxamide
CID 168920046
N-[1,4-dioxo-1-[[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]-4-piperidin-1-ylbutan-2-yl]pyrazine-2-carboxamide
CID 174052175
[1-[[3-methoxy-2-(pyrazine-2-carbonylamino)propanoyl]amino]-4-phenylbutyl]boronic acid
CID 174051799
N-[(2R)-1-[[(1R)-1-(4-ethyl-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)-4-phenylbutyl]amino]-1,4-dioxo-4-piperidin-1-ylbutan-2-yl]pyrazine-2-carboxamide
CID 174078817
2,5-dichloro-N-[3-methoxy-1-oxo-1-[[4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]propan-2-yl]benzamide
CID 174052256
3-chloro-N-[3-methoxy-1-oxo-1-[[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]propan-2-yl]benzamide
CID 174051067
N-[(2R)-3-methoxy-1-oxo-1-[[(1R)-3-phenoxy-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]amino]propan-2-yl]pyridine-3-carboxamide
CID 168920141
[4-(4-fluorophenyl)-1-[[3-methoxy-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]boronic acid
CID 174051569

Frequently Asked Questions

What is the IUPAC name of N-[3-methoxy-1-oxo-1-[[4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]propan-2-yl]pyrazine-2-carboxamide?
The IUPAC name of N-[3-methoxy-1-oxo-1-[[4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]propan-2-yl]pyrazine-2-carboxamide (CID 174059720) is N-[3-methoxy-1-oxo-1-[[4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]propan-2-yl]pyrazine-2-carboxamide.
What is the SMILES notation for N-[3-methoxy-1-oxo-1-[[4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]propan-2-yl]pyrazine-2-carboxamide?
The canonical SMILES for N-[3-methoxy-1-oxo-1-[[4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]propan-2-yl]pyrazine-2-carboxamide is COCC(NC(=O)c1cnccn1)C(=O)NC(CCCc1ccccc1)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of N-[3-methoxy-1-oxo-1-[[4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]propan-2-yl]pyrazine-2-carboxamide?
The InChIKey is UXDKYWOICDSWNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35BN4O5/c1-24(2)25(3,4)35-26(34-24)21(13-9-12-18-10-7-6-8-11-18)30-23(32)20(17-33-5)29-22(31)19-16-27-14-15-28-19/h6-8,10-11,14-16,20-21H,9,12-13,17H2,1-5H3,(H,29,31)(H,30,32).
What are the key properties of N-[3-methoxy-1-oxo-1-[[4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]propan-2-yl]pyrazine-2-carboxamide?
N-[3-methoxy-1-oxo-1-[[4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]propan-2-yl]pyrazine-2-carboxamide has a molecular weight of 482.39 g/mol, XLogP of 2.36, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methoxy-1-oxo-1-[[4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]propan-2-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 174059720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).