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

C24H30BN5O7 — CID 156688106

IUPACmethyl (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
SMILESCOC(=O)[C@@H]1[NH2+][B-]2(C(CC(C)C)NC(=O)[C@H](Cc3ccccc3)NC(=O)c3cnccn3)OC(=O)[C@@H]1O2
InChIInChI=1S/C24H30BN5O7/c1-14(2)11-18(25-30-19(23(33)35-3)20(36-25)24(34)37-25)29-21(31)16(12-15-7-5-4-6-8-15)28-22(32)17-13-26-9-10-27-17/h4-10,13-14,16,18-20H,11-12,30H2,1-3H3,(H,28,32)(H,29,31)/t16-,18?,19+,20+,25?/m0/s1
InChIKeyRKKLYRGANNRELE-CXPLOYSYSA-N
MW511.34 g/mol
LogP-1.11
Rot. Bonds10

About 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

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 (PubChem CID 156688106) has the molecular formula C24H30BN5O7 and a molecular weight of 511.34 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID156688106
Molecular FormulaC24H30BN5O7
Molecular Weight511.34 g/mol
Exact Mass511.22
IUPAC Namemethyl (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
SMILESCOC(=O)[C@@H]1[NH2+][B-]2(C(CC(C)C)NC(=O)[C@H](Cc3ccccc3)NC(=O)c3cnccn3)OC(=O)[C@@H]1O2
InChIInChI=1S/C24H30BN5O7/c1-14(2)11-18(25-30-19(23(33)35-3)20(36-25)24(34)37-25)29-21(31)16(12-15-7-5-4-6-8-15)28-22(32)17-13-26-9-10-27-17/h4-10,13-14,16,18-20H,11-12,30H2,1-3H3,(H,28,32)(H,29,31)/t16-,18?,19+,20+,25?/m0/s1
InChIKeyRKKLYRGANNRELE-CXPLOYSYSA-N
XLogP-1.11
TPSA162.42 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.34
LogP ≤ 5-1.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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-[(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-[[(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
methyl (3R,4S)-1-[(4R,7S)-2-methyl-6-oxo-8-phenyl-7-(pyrazine-2-carbonylamino)octan-4-yl]-5-oxo-2,6-dioxa-7-oxonia-1-boranuidabicyclo[2.2.1]heptane-3-carboxylate
CID 159044928
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-(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-[[(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
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
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-[[(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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@@H]1[NH2+][B-]2(C(CC(C)C)NC(=O)[C@H](Cc3ccccc3)NC(=O)c3cnccn3)OC(=O)[C@@H]1O2.
What is the InChIKey of 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?
The InChIKey is RKKLYRGANNRELE-CXPLOYSYSA-N. The full InChI is InChI=1S/C24H30BN5O7/c1-14(2)11-18(25-30-19(23(33)35-3)20(36-25)24(34)37-25)29-21(31)16(12-15-7-5-4-6-8-15)28-22(32)17-13-26-9-10-27-17/h4-10,13-14,16,18-20H,11-12,30H2,1-3H3,(H,28,32)(H,29,31)/t16-,18?,19+,20+,25?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 511.34 g/mol, XLogP of -1.11, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 156688106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).