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

C23H29BN5O5- — CID 156688206

IUPACN-[(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
SMILESCC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)[B-]12OCCN1CC(=O)O2
InChIInChI=1S/C23H29BN5O5/c1-16(2)12-20(24-29(10-11-33-24)15-21(30)34-24)28-22(31)18(13-17-6-4-3-5-7-17)27-23(32)19-14-25-8-9-26-19/h3-9,14,16,18,20H,10-13,15H2,1-2H3,(H,27,32)(H,28,31)/q-1/t18-,20-,24?/m0/s1
InChIKeySBCSCCOEFAAQEU-BXTYEUQZSA-N
MW466.33 g/mol
LogP0.72
Rot. Bonds9

About 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

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 (PubChem CID 156688206) has the molecular formula C23H29BN5O5- and a molecular weight of 466.33 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID156688206
Molecular FormulaC23H29BN5O5-
Molecular Weight466.33 g/mol
Exact Mass466.23
IUPAC NameN-[(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
SMILESCC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)[B-]12OCCN1CC(=O)O2
InChIInChI=1S/C23H29BN5O5/c1-16(2)12-20(24-29(10-11-33-24)15-21(30)34-24)28-22(31)18(13-17-6-4-3-5-7-17)27-23(32)19-14-25-8-9-26-19/h3-9,14,16,18,20H,10-13,15H2,1-2H3,(H,27,32)(H,28,31)/q-1/t18-,20-,24?/m0/s1
InChIKeySBCSCCOEFAAQEU-BXTYEUQZSA-N
XLogP0.72
TPSA122.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.33
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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-[(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
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
N-[(2S)-1-[[(2R)-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide
CID 88930226
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
methyl-[(1R)-3-methyl-1-[[(2S)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]borinic acid
CID 58700730
N-[(2S)-1-[[(1R)-1-[(8R)-6,8-dimethyl-4,9-dioxo-1,3,6,2-dioxazaboronan-2-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide
CID 154504699
[(1R)-1-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(pyrazine-2-carbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid
CID 50899661
[4-methyl-1-[[3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]pentyl]boronic acid
CID 123996973

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)[B-]12OCCN1CC(=O)O2.
What is the InChIKey of 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?
The InChIKey is SBCSCCOEFAAQEU-BXTYEUQZSA-N. The full InChI is InChI=1S/C23H29BN5O5/c1-16(2)12-20(24-29(10-11-33-24)15-21(30)34-24)28-22(31)18(13-17-6-4-3-5-7-17)27-23(32)19-14-25-8-9-26-19/h3-9,14,16,18,20H,10-13,15H2,1-2H3,(H,27,32)(H,28,31)/q-1/t18-,20-,24?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 466.33 g/mol, XLogP of 0.72, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 156688206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).