N-[(2S)-1-[[(1R)-1-[(2S,6R,8S,9R)-2,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide

C28H37BN4O4 — CID 163614781

IUPACN-[(2S)-1-[[(1R)-1-[(2S,6R,8S,9R)-2,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide
SMILESCC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)B1O[C@@H]2C[C@@H]3CC([C@@H]3C)[C@]2(C)O1
InChIInChI=1S/C28H37BN4O4/c1-17(2)12-25(29-36-24-15-20-14-21(18(20)3)28(24,4)37-29)33-26(34)22(13-19-8-6-5-7-9-19)32-27(35)23-16-30-10-11-31-23/h5-11,16-18,20-22,24-25H,12-15H2,1-4H3,(H,32,35)(H,33,34)/t18-,20+,21?,22+,24-,25+,28+/m1/s1
InChIKeyHJAVLYBVNOPYNG-YHQXQFJXSA-N
MW504.44 g/mol
LogP3.23
Rot. Bonds9

About N-[(2S)-1-[[(1R)-1-[(2S,6R,8S,9R)-2,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide

N-[(2S)-1-[[(1R)-1-[(2S,6R,8S,9R)-2,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide (PubChem CID 163614781) has the molecular formula C28H37BN4O4 and a molecular weight of 504.44 g/mol. Its IUPAC name is N-[(2S)-1-[[(1R)-1-[(2S,6R,8S,9R)-2,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(1R)-1-[(2S,6R,8S,9R)-2,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide
PubChem CID163614781
Molecular FormulaC28H37BN4O4
Molecular Weight504.44 g/mol
Exact Mass504.29
IUPAC NameN-[(2S)-1-[[(1R)-1-[(2S,6R,8S,9R)-2,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide
SMILESCC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)B1O[C@@H]2C[C@@H]3CC([C@@H]3C)[C@]2(C)O1
InChIInChI=1S/C28H37BN4O4/c1-17(2)12-25(29-36-24-15-20-14-21(18(20)3)28(24,4)37-29)33-26(34)22(13-19-8-6-5-7-9-19)32-27(35)23-16-30-10-11-31-23/h5-11,16-18,20-22,24-25H,12-15H2,1-4H3,(H,32,35)(H,33,34)/t18-,20+,21?,22+,24-,25+,28+/m1/s1
InChIKeyHJAVLYBVNOPYNG-YHQXQFJXSA-N
XLogP3.23
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.44
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[(2S)-1-[[(1R)-1-[(2S,6R,8S,9R)-2,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide with MolForge

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Related Compounds

N-[(2S)-1-[[3-methyl-1-[(1S,2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide
CID 163634738
N-[1-[[3-methyl-1-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)butyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide
CID 53394995
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-[[1-[[(1S)-1-[(1R,2S,6R,8R)-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-3-methylbutyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide
CID 46227251
N-[(2S)-7-methyl-3-oxo-1-phenyl-5-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]octan-2-yl]pyrazine-2-carboxamide
CID 159222418
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
(2S)-2-[[(1R)-3-methyl-1-[(1R,2R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]carbamoylamino]-3-phenyl-N-pyrazin-2-ylpropanamide
CID 153052981
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
N-[(2S)-1-[[(1R)-1-[(5R)-4-[(1R)-1,2-dihydroxyethyl]-5-[(1R)-1,3-dihydroxypropyl]-1,3,2-dioxaborolan-2-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide
CID 59926151
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,5R)-1-(3a,7a-dihydro-3H-inden-1-yl)-5-benzyl-6-[[(1R)-3-methyl-1-[(1S,2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-3,6-dioxohexan-2-yl]pyrazine-2-carboxamide
CID 158481505
N-[(4S,7R)-2-methyl-8-[[(1R)-3-methyl-1-[(1S,2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-7-(naphthalen-2-ylmethyl)-5,8-dioxooctan-4-yl]pyrazine-2-carboxamide
CID 146811646

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(1R)-1-[(2S,6R,8S,9R)-2,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide?
The IUPAC name of N-[(2S)-1-[[(1R)-1-[(2S,6R,8S,9R)-2,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide (CID 163614781) is N-[(2S)-1-[[(1R)-1-[(2S,6R,8S,9R)-2,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-[[(1R)-1-[(2S,6R,8S,9R)-2,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide?
The canonical SMILES for N-[(2S)-1-[[(1R)-1-[(2S,6R,8S,9R)-2,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide is CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)B1O[C@@H]2C[C@@H]3CC([C@@H]3C)[C@]2(C)O1.
What is the InChIKey of N-[(2S)-1-[[(1R)-1-[(2S,6R,8S,9R)-2,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide?
The InChIKey is HJAVLYBVNOPYNG-YHQXQFJXSA-N. The full InChI is InChI=1S/C28H37BN4O4/c1-17(2)12-25(29-36-24-15-20-14-21(18(20)3)28(24,4)37-29)33-26(34)22(13-19-8-6-5-7-9-19)32-27(35)23-16-30-10-11-31-23/h5-11,16-18,20-22,24-25H,12-15H2,1-4H3,(H,32,35)(H,33,34)/t18-,20+,21?,22+,24-,25+,28+/m1/s1.
What are the key properties of N-[(2S)-1-[[(1R)-1-[(2S,6R,8S,9R)-2,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide?
N-[(2S)-1-[[(1R)-1-[(2S,6R,8S,9R)-2,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide has a molecular weight of 504.44 g/mol, XLogP of 3.23, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(1R)-1-[(2S,6R,8S,9R)-2,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 163614781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).