N-[(2R)-3-methoxy-1-oxo-1-[[(1R)-4-oxo-4-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]propan-2-yl]pyrazine-2-carboxamide

C29H37BN4O6 — CID 168920256

IUPACN-[(2R)-3-methoxy-1-oxo-1-[[(1R)-4-oxo-4-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]propan-2-yl]pyrazine-2-carboxamide
SMILESCOC[C@@H](NC(=O)c1cnccn1)C(=O)N[C@@H](CCC(=O)c1ccccc1)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIInChI=1S/C29H37BN4O6/c1-28(2)19-14-23(28)29(3)24(15-19)39-30(40-29)25(11-10-22(35)18-8-6-5-7-9-18)34-27(37)21(17-38-4)33-26(36)20-16-31-12-13-32-20/h5-9,12-13,16,19,21,23-25H,10-11,14-15,17H2,1-4H3,(H,33,36)(H,34,37)/t19-,21+,23-,24+,25-,29-/m0/s1
InChIKeyDZUMIQPUGVIDNJ-QOFYDZEZSA-N
MW548.45 g/mol
LogP2.64
Rot. Bonds11

About N-[(2R)-3-methoxy-1-oxo-1-[[(1R)-4-oxo-4-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]propan-2-yl]pyrazine-2-carboxamide

N-[(2R)-3-methoxy-1-oxo-1-[[(1R)-4-oxo-4-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]propan-2-yl]pyrazine-2-carboxamide (PubChem CID 168920256) has the molecular formula C29H37BN4O6 and a molecular weight of 548.45 g/mol. Its IUPAC name is N-[(2R)-3-methoxy-1-oxo-1-[[(1R)-4-oxo-4-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]propan-2-yl]pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[(2R)-3-methoxy-1-oxo-1-[[(1R)-4-oxo-4-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]propan-2-yl]pyrazine-2-carboxamide
PubChem CID168920256
Molecular FormulaC29H37BN4O6
Molecular Weight548.45 g/mol
Exact Mass548.28
IUPAC NameN-[(2R)-3-methoxy-1-oxo-1-[[(1R)-4-oxo-4-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]propan-2-yl]pyrazine-2-carboxamide
SMILESCOC[C@@H](NC(=O)c1cnccn1)C(=O)N[C@@H](CCC(=O)c1ccccc1)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIInChI=1S/C29H37BN4O6/c1-28(2)19-14-23(28)29(3)24(15-19)39-30(40-29)25(11-10-22(35)18-8-6-5-7-9-18)34-27(37)21(17-38-4)33-26(36)20-16-31-12-13-32-20/h5-9,12-13,16,19,21,23-25H,10-11,14-15,17H2,1-4H3,(H,33,36)(H,34,37)/t19-,21+,23-,24+,25-,29-/m0/s1
InChIKeyDZUMIQPUGVIDNJ-QOFYDZEZSA-N
XLogP2.64
TPSA128.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.45
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[(2R)-3-methoxy-1-oxo-1-[[(1R)-4-oxo-4-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]propan-2-yl]pyrazine-2-carboxamide with MolForge

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Related Compounds

(2R)-2-amino-3-methoxy-N-[(1R)-4-oxo-4-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]propanamide
CID 177297146
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)-3-(1,3-oxazol-2-yl)-1-oxo-1-[[(1R)-4-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]propan-2-yl]pyrazine-2-carboxamide
CID 174052369
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
N-[(2S)-4-[3-[3-(tert-butylamino)-2-cyano-3-oxopropyl]phenyl]-1-oxo-1-[[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]butan-2-yl]pyrazine-2-carboxamide
CID 142595803
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
N-[(2R)-4-[3-[3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]phenyl]-1-oxo-1-[[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]butan-2-yl]pyrazine-2-carboxamide
CID 156632026
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
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-[(2S,3R)-3-hydroxy-1-[[(1R)-3-methyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxobutan-2-yl]-5-phenylpyrazine-2-carboxamide
CID 59855895
3-benzamido-3-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propanoic acid
CID 101129696

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-methoxy-1-oxo-1-[[(1R)-4-oxo-4-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]propan-2-yl]pyrazine-2-carboxamide?
The IUPAC name of N-[(2R)-3-methoxy-1-oxo-1-[[(1R)-4-oxo-4-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]propan-2-yl]pyrazine-2-carboxamide (CID 168920256) is N-[(2R)-3-methoxy-1-oxo-1-[[(1R)-4-oxo-4-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]propan-2-yl]pyrazine-2-carboxamide.
What is the SMILES notation for N-[(2R)-3-methoxy-1-oxo-1-[[(1R)-4-oxo-4-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]propan-2-yl]pyrazine-2-carboxamide?
The canonical SMILES for N-[(2R)-3-methoxy-1-oxo-1-[[(1R)-4-oxo-4-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]propan-2-yl]pyrazine-2-carboxamide is COC[C@@H](NC(=O)c1cnccn1)C(=O)N[C@@H](CCC(=O)c1ccccc1)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1.
What is the InChIKey of N-[(2R)-3-methoxy-1-oxo-1-[[(1R)-4-oxo-4-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]propan-2-yl]pyrazine-2-carboxamide?
The InChIKey is DZUMIQPUGVIDNJ-QOFYDZEZSA-N. The full InChI is InChI=1S/C29H37BN4O6/c1-28(2)19-14-23(28)29(3)24(15-19)39-30(40-29)25(11-10-22(35)18-8-6-5-7-9-18)34-27(37)21(17-38-4)33-26(36)20-16-31-12-13-32-20/h5-9,12-13,16,19,21,23-25H,10-11,14-15,17H2,1-4H3,(H,33,36)(H,34,37)/t19-,21+,23-,24+,25-,29-/m0/s1.
What are the key properties of N-[(2R)-3-methoxy-1-oxo-1-[[(1R)-4-oxo-4-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]propan-2-yl]pyrazine-2-carboxamide?
N-[(2R)-3-methoxy-1-oxo-1-[[(1R)-4-oxo-4-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]propan-2-yl]pyrazine-2-carboxamide has a molecular weight of 548.45 g/mol, XLogP of 2.64, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-3-methoxy-1-oxo-1-[[(1R)-4-oxo-4-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]propan-2-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 168920256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).