N-[(2S)-1-[[(1R)-1-[6-[2-[4-(4-iodophenyl)butanoylamino]ethyl]-4,8-dioxo-1,3,6,2-dioxazaborocan-2-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide

C35H42BIN6O7 — CID 175927232

IUPACN-[(2S)-1-[[(1R)-1-[6-[2-[4-(4-iodophenyl)butanoylamino]ethyl]-4,8-dioxo-1,3,6,2-dioxazaborocan-2-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)B1OC(=O)CN(CCNC(=O)CCCc2ccc(I)cc2)CC(=O)O1
InChIInChI=1S/C35H42BIN6O7/c1-24(2)19-30(42-34(47)28(20-26-7-4-3-5-8-26)41-35(48)29-21-38-15-16-39-29)36-49-32(45)22-43(23-33(46)50-36)18-17-40-31(44)10-6-9-25-11-13-27(37)14-12-25/h3-5,7-8,11-16,21,24,28,30H,6,9-10,17-20,22-23H2,1-2H3,(H,40,44)(H,41,48)(H,42,47)/t28-,30-/m0/s1
InChIKeyPSIDBDNNJBMKSI-JDXGNMNLSA-N
MW796.47 g/mol
LogP2.52
Rot. Bonds16

About N-[(2S)-1-[[(1R)-1-[6-[2-[4-(4-iodophenyl)butanoylamino]ethyl]-4,8-dioxo-1,3,6,2-dioxazaborocan-2-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide

N-[(2S)-1-[[(1R)-1-[6-[2-[4-(4-iodophenyl)butanoylamino]ethyl]-4,8-dioxo-1,3,6,2-dioxazaborocan-2-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide (PubChem CID 175927232) has the molecular formula C35H42BIN6O7 and a molecular weight of 796.47 g/mol. Its IUPAC name is N-[(2S)-1-[[(1R)-1-[6-[2-[4-(4-iodophenyl)butanoylamino]ethyl]-4,8-dioxo-1,3,6,2-dioxazaborocan-2-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(1R)-1-[6-[2-[4-(4-iodophenyl)butanoylamino]ethyl]-4,8-dioxo-1,3,6,2-dioxazaborocan-2-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide
PubChem CID175927232
Molecular FormulaC35H42BIN6O7
Molecular Weight796.47 g/mol
Exact Mass796.23
IUPAC NameN-[(2S)-1-[[(1R)-1-[6-[2-[4-(4-iodophenyl)butanoylamino]ethyl]-4,8-dioxo-1,3,6,2-dioxazaborocan-2-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)B1OC(=O)CN(CCNC(=O)CCCc2ccc(I)cc2)CC(=O)O1
InChIInChI=1S/C35H42BIN6O7/c1-24(2)19-30(42-34(47)28(20-26-7-4-3-5-8-26)41-35(48)29-21-38-15-16-39-29)36-49-32(45)22-43(23-33(46)50-36)18-17-40-31(44)10-6-9-25-11-13-27(37)14-12-25/h3-5,7-8,11-16,21,24,28,30H,6,9-10,17-20,22-23H2,1-2H3,(H,40,44)(H,41,48)(H,42,47)/t28-,30-/m0/s1
InChIKeyPSIDBDNNJBMKSI-JDXGNMNLSA-N
XLogP2.52
TPSA168.92 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500796.47
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-[(2S)-1-[[(1R)-1-[6-[2-[4-(4-iodophenyl)butanoylamino]ethyl]-4,8-dioxo-1,3,6,2-dioxazaborocan-2-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide with MolForge

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Related Compounds

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-[(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
[1,1,2-trihydroxy-4-[2-[2-[3-methyl-1-[[(2R)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]-1,3,6,2-dioxazaborocan-6-yl]ethylamino]-4-oxobutan-2-yl]phosphonic acid
CID 145307404
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
[[hydroxy(methyl)phosphoryl]-[4-[2-[(1S)-3-methyl-1-[[(2R)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]-1,3,6,2-dioxazaborocan-6-yl]butanoylamino]methyl]phosphonic acid
CID 174022451
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-[1-[[1-[4-(6-hydroxyhexyl)-5-[11-[2-(2-methoxyethoxy)ethylamino]-11-oxoundecyl]-1,3,2-dioxaborolan-2-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide
CID 154623806
N-[(2S)-1-[[(1R)-1-[(4R)-4-[2-(dimethylamino)-2-oxoethyl]-4-(dimethylcarbamoyl)-6-oxo-1,3,2-dioxaborinan-2-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide
CID 154504564
[[[6-[methyl-[2-[(1S)-3-methyl-1-[[(2R)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]-1,3,2-benzodioxaborol-5-yl]amino]-6-oxohexanoyl]amino]-phosphonomethyl]phosphonic acid
CID 174022417
hydroxy-[[hydroxy(oxo)phosphaniumyl]-[5-[2-[(1R)-3-methyl-1-[[(2R)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]-1,3,6,2-dioxazaborocan-6-yl]pentanoylamino]methyl]phosphinate
CID 146768429
N-[(2S)-1-[[(2R)-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide
CID 88930226
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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(1R)-1-[6-[2-[4-(4-iodophenyl)butanoylamino]ethyl]-4,8-dioxo-1,3,6,2-dioxazaborocan-2-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide?
The IUPAC name of N-[(2S)-1-[[(1R)-1-[6-[2-[4-(4-iodophenyl)butanoylamino]ethyl]-4,8-dioxo-1,3,6,2-dioxazaborocan-2-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide (CID 175927232) is N-[(2S)-1-[[(1R)-1-[6-[2-[4-(4-iodophenyl)butanoylamino]ethyl]-4,8-dioxo-1,3,6,2-dioxazaborocan-2-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-[[(1R)-1-[6-[2-[4-(4-iodophenyl)butanoylamino]ethyl]-4,8-dioxo-1,3,6,2-dioxazaborocan-2-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide?
The canonical SMILES for N-[(2S)-1-[[(1R)-1-[6-[2-[4-(4-iodophenyl)butanoylamino]ethyl]-4,8-dioxo-1,3,6,2-dioxazaborocan-2-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)B1OC(=O)CN(CCNC(=O)CCCc2ccc(I)cc2)CC(=O)O1.
What is the InChIKey of N-[(2S)-1-[[(1R)-1-[6-[2-[4-(4-iodophenyl)butanoylamino]ethyl]-4,8-dioxo-1,3,6,2-dioxazaborocan-2-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide?
The InChIKey is PSIDBDNNJBMKSI-JDXGNMNLSA-N. The full InChI is InChI=1S/C35H42BIN6O7/c1-24(2)19-30(42-34(47)28(20-26-7-4-3-5-8-26)41-35(48)29-21-38-15-16-39-29)36-49-32(45)22-43(23-33(46)50-36)18-17-40-31(44)10-6-9-25-11-13-27(37)14-12-25/h3-5,7-8,11-16,21,24,28,30H,6,9-10,17-20,22-23H2,1-2H3,(H,40,44)(H,41,48)(H,42,47)/t28-,30-/m0/s1.
What are the key properties of N-[(2S)-1-[[(1R)-1-[6-[2-[4-(4-iodophenyl)butanoylamino]ethyl]-4,8-dioxo-1,3,6,2-dioxazaborocan-2-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide?
N-[(2S)-1-[[(1R)-1-[6-[2-[4-(4-iodophenyl)butanoylamino]ethyl]-4,8-dioxo-1,3,6,2-dioxazaborocan-2-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide has a molecular weight of 796.47 g/mol, XLogP of 2.52, 16 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(1R)-1-[6-[2-[4-(4-iodophenyl)butanoylamino]ethyl]-4,8-dioxo-1,3,6,2-dioxazaborocan-2-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 175927232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).