N-[(2S)-1-[[(1R)-3-methyl-1-[(6S)-6-methyl-3-oxo-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octan-1-yl]butyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide

C24H32BN5O5 — CID 156687996

IUPACN-[(2S)-1-[[(1R)-3-methyl-1-[(6S)-6-methyl-3-oxo-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octan-1-yl]butyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide
SMILESCC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)[B-]12OC[C@H](C)[NH+]1CC(=O)O2
InChIInChI=1S/C24H32BN5O5/c1-16(2)11-21(25-30(14-22(31)35-25)17(3)15-34-25)29-23(32)19(12-18-7-5-4-6-8-18)28-24(33)20-13-26-9-10-27-20/h4-10,13,16-17,19,21,30H,11-12,14-15H2,1-3H3,(H,28,33)(H,29,32)/t17-,19-,21-,25?/m0/s1
InChIKeyQZPPXWVYWALIFY-YFJUXBJCSA-N
MW481.36 g/mol
LogP-0.31
Rot. Bonds9

About N-[(2S)-1-[[(1R)-3-methyl-1-[(6S)-6-methyl-3-oxo-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octan-1-yl]butyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide

N-[(2S)-1-[[(1R)-3-methyl-1-[(6S)-6-methyl-3-oxo-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octan-1-yl]butyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide (PubChem CID 156687996) has the molecular formula C24H32BN5O5 and a molecular weight of 481.36 g/mol. Its IUPAC name is N-[(2S)-1-[[(1R)-3-methyl-1-[(6S)-6-methyl-3-oxo-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octan-1-yl]butyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(1R)-3-methyl-1-[(6S)-6-methyl-3-oxo-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octan-1-yl]butyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide
PubChem CID156687996
Molecular FormulaC24H32BN5O5
Molecular Weight481.36 g/mol
Exact Mass481.25
IUPAC NameN-[(2S)-1-[[(1R)-3-methyl-1-[(6S)-6-methyl-3-oxo-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octan-1-yl]butyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide
SMILESCC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)[B-]12OC[C@H](C)[NH+]1CC(=O)O2
InChIInChI=1S/C24H32BN5O5/c1-16(2)11-21(25-30(14-22(31)35-25)17(3)15-34-25)29-23(32)19(12-18-7-5-4-6-8-18)28-24(33)20-13-26-9-10-27-20/h4-10,13,16-17,19,21,30H,11-12,14-15H2,1-3H3,(H,28,33)(H,29,32)/t17-,19-,21-,25?/m0/s1
InChIKeyQZPPXWVYWALIFY-YFJUXBJCSA-N
XLogP-0.31
TPSA123.95 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.36
LogP ≤ 5-0.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[(2S)-1-[[(1R)-3-methyl-1-[(6S)-6-methyl-3-oxo-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octan-1-yl]butyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide with MolForge

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Related Compounds

N-[(2S)-1-[[(1R)-3-methyl-1-(3-oxo-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octan-1-yl)butyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide
CID 156688205
N-[(2S)-1-[[(1R)-1-[(4R,6R)-4,6-dimethyl-3-oxo-2,8-dioxa-5-aza-1-boranuidabicyclo[3.3.0]octan-1-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide
CID 156688099
N-[(2S)-1-[[(1R)-3-methyl-1-(3-oxo-2,8-dioxa-5-aza-1-boranuidabicyclo[3.3.0]octan-1-yl)butyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide
CID 156688206
N-[(2S)-1-[[(1R)-3-methyl-1-[(1S,7S)-11-methyl-2,6-dioxo-3,5-dioxa-9-thia-11-azonia-4-boranuidatricyclo[5.3.1.04,11]undecan-4-yl]butyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide
CID 156688196
N-[(2S)-1-[[3-methyl-1-[(5S)-5-[2-(methylamino)-2-oxoethyl]-3,6-dioxo-2,7,8-trioxa-1-boranuidabicyclo[3.2.1]octan-1-yl]butyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide
CID 156687989
methyl (4R,5R)-1-[(1R)-3-methyl-1-[[(2S)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]-3-oxo-2,7-dioxa-6-azonia-1-boranuidabicyclo[2.2.1]heptane-5-carboxylate
CID 156688106
N-[(2S)-1-[[(1R)-1-[(5S,7R)-5,7-dimethyl-4,8-dioxo-1,3,6,2-trioxaborocan-2-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide
CID 140759207
N-[(2S)-1-[[(2R)-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide
CID 88930226
methyl-[(1R)-3-methyl-1-[[(2S)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]borinic acid
CID 58700730
N-[(2S,5R)-5-(3,7-dioxo-2,8-dioxa-5-aza-1-boranuidabicyclo[3.3.0]octan-1-yl)-7-methyl-3-oxo-1-phenyloctan-2-yl]pyrazine-2-carboxamide
CID 159178582
2-[(4S)-2-[(1R)-3-methyl-1-[[(2S)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]-5-oxo-1,3,2-dioxaborolan-4-yl]acetic acid
CID 69038254
methyl 2-[(4R)-2-[(1R)-3-methyl-1-[[(2S)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]-5-oxo-1,3,2-dioxaborolan-4-yl]acetate
CID 153415845

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(1R)-3-methyl-1-[(6S)-6-methyl-3-oxo-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octan-1-yl]butyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide?
The IUPAC name of N-[(2S)-1-[[(1R)-3-methyl-1-[(6S)-6-methyl-3-oxo-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octan-1-yl]butyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide (CID 156687996) is N-[(2S)-1-[[(1R)-3-methyl-1-[(6S)-6-methyl-3-oxo-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octan-1-yl]butyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-[[(1R)-3-methyl-1-[(6S)-6-methyl-3-oxo-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octan-1-yl]butyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide?
The canonical SMILES for N-[(2S)-1-[[(1R)-3-methyl-1-[(6S)-6-methyl-3-oxo-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octan-1-yl]butyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide is CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)[B-]12OC[C@H](C)[NH+]1CC(=O)O2.
What is the InChIKey of N-[(2S)-1-[[(1R)-3-methyl-1-[(6S)-6-methyl-3-oxo-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octan-1-yl]butyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide?
The InChIKey is QZPPXWVYWALIFY-YFJUXBJCSA-N. The full InChI is InChI=1S/C24H32BN5O5/c1-16(2)11-21(25-30(14-22(31)35-25)17(3)15-34-25)29-23(32)19(12-18-7-5-4-6-8-18)28-24(33)20-13-26-9-10-27-20/h4-10,13,16-17,19,21,30H,11-12,14-15H2,1-3H3,(H,28,33)(H,29,32)/t17-,19-,21-,25?/m0/s1.
What are the key properties of N-[(2S)-1-[[(1R)-3-methyl-1-[(6S)-6-methyl-3-oxo-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octan-1-yl]butyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide?
N-[(2S)-1-[[(1R)-3-methyl-1-[(6S)-6-methyl-3-oxo-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octan-1-yl]butyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide has a molecular weight of 481.36 g/mol, XLogP of -0.31, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(1R)-3-methyl-1-[(6S)-6-methyl-3-oxo-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octan-1-yl]butyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 156687996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).