benzyl 4-[3-hydroxy-2-(pyrazine-2-carbonylamino)propanoyl]-1,4-diazepane-1-carboxylate

C21H25N5O5 — CID 3336506

IUPACbenzyl 4-[3-hydroxy-2-(pyrazine-2-carbonylamino)propanoyl]-1,4-diazepane-1-carboxylate
SMILESO=C(NC(CO)C(=O)N1CCCN(C(=O)OCc2ccccc2)CC1)c1cnccn1
InChIInChI=1S/C21H25N5O5/c27-14-18(24-19(28)17-13-22-7-8-23-17)20(29)25-9-4-10-26(12-11-25)21(30)31-15-16-5-2-1-3-6-16/h1-3,5-8,13,18,27H,4,9-12,14-15H2,(H,24,28)
InChIKeyDNSAGFGCMHYBCO-UHFFFAOYSA-N
MW427.46 g/mol
LogP0.44
Rot. Bonds6

About benzyl 4-[3-hydroxy-2-(pyrazine-2-carbonylamino)propanoyl]-1,4-diazepane-1-carboxylate

benzyl 4-[3-hydroxy-2-(pyrazine-2-carbonylamino)propanoyl]-1,4-diazepane-1-carboxylate (PubChem CID 3336506) has the molecular formula C21H25N5O5 and a molecular weight of 427.46 g/mol. Its IUPAC name is benzyl 4-[3-hydroxy-2-(pyrazine-2-carbonylamino)propanoyl]-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[3-hydroxy-2-(pyrazine-2-carbonylamino)propanoyl]-1,4-diazepane-1-carboxylate
PubChem CID3336506
Molecular FormulaC21H25N5O5
Molecular Weight427.46 g/mol
Exact Mass427.19
IUPAC Namebenzyl 4-[3-hydroxy-2-(pyrazine-2-carbonylamino)propanoyl]-1,4-diazepane-1-carboxylate
SMILESO=C(NC(CO)C(=O)N1CCCN(C(=O)OCc2ccccc2)CC1)c1cnccn1
InChIInChI=1S/C21H25N5O5/c27-14-18(24-19(28)17-13-22-7-8-23-17)20(29)25-9-4-10-26(12-11-25)21(30)31-15-16-5-2-1-3-6-16/h1-3,5-8,13,18,27H,4,9-12,14-15H2,(H,24,28)
InChIKeyDNSAGFGCMHYBCO-UHFFFAOYSA-N
XLogP0.44
TPSA124.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

benzyl 4-[(2S)-3-hydroxy-2-[(2,3,4,5,6-pentafluorobenzoyl)amino]propanoyl]-1,4-diazepane-1-carboxylate
CID 6724406
benzyl 4-[(2S)-2-[(2,2-diphenylacetyl)amino]-3-hydroxypropanoyl]-1,4-diazepane-1-carboxylate
CID 6723186
benzyl 4-[2-[(3-benzoylbenzoyl)amino]-3-hydroxypropanoyl]-1,4-diazepane-1-carboxylate
CID 4605541
benzyl 4-[(2S)-2-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]-3-hydroxypropanoyl]-1,4-diazepane-1-carboxylate
CID 6724069
benzyl 4-[2-(9H-fluorene-9-carbonylamino)-3-hydroxypropanoyl]-1,4-diazepane-1-carboxylate
CID 4097501
benzyl 4-[3-hydroxy-2-[3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoylamino]propanoyl]-1,4-diazepane-1-carboxylate
CID 4290467
benzyl 4-[(2S)-3-hydroxy-2-[(2-hydroxy-5-pyrrol-1-ylbenzoyl)amino]propanoyl]-1,4-diazepane-1-carboxylate
CID 6723300
N-[(2S)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]pyrazine-2-carboxamide
CID 6724640
N-(1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl)pyridine-2-carboxamide
CID 51102650
benzyl 4-(pyridine-4-carbonyl)-1,4-diazepane-1-carboxylate
CID 110798888
N-[3-hydroxy-1-oxo-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-2-yl]pyrazine-2-carboxamide
CID 3586130
benzyl 4-[(2S)-3-hydroxy-2-(4-pyren-1-ylbutanoylamino)propanoyl]-1,4-diazepane-1-carboxylate
CID 6723000

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[3-hydroxy-2-(pyrazine-2-carbonylamino)propanoyl]-1,4-diazepane-1-carboxylate?
The IUPAC name of benzyl 4-[3-hydroxy-2-(pyrazine-2-carbonylamino)propanoyl]-1,4-diazepane-1-carboxylate (CID 3336506) is benzyl 4-[3-hydroxy-2-(pyrazine-2-carbonylamino)propanoyl]-1,4-diazepane-1-carboxylate.
What is the SMILES notation for benzyl 4-[3-hydroxy-2-(pyrazine-2-carbonylamino)propanoyl]-1,4-diazepane-1-carboxylate?
The canonical SMILES for benzyl 4-[3-hydroxy-2-(pyrazine-2-carbonylamino)propanoyl]-1,4-diazepane-1-carboxylate is O=C(NC(CO)C(=O)N1CCCN(C(=O)OCc2ccccc2)CC1)c1cnccn1.
What is the InChIKey of benzyl 4-[3-hydroxy-2-(pyrazine-2-carbonylamino)propanoyl]-1,4-diazepane-1-carboxylate?
The InChIKey is DNSAGFGCMHYBCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O5/c27-14-18(24-19(28)17-13-22-7-8-23-17)20(29)25-9-4-10-26(12-11-25)21(30)31-15-16-5-2-1-3-6-16/h1-3,5-8,13,18,27H,4,9-12,14-15H2,(H,24,28).
What are the key properties of benzyl 4-[3-hydroxy-2-(pyrazine-2-carbonylamino)propanoyl]-1,4-diazepane-1-carboxylate?
benzyl 4-[3-hydroxy-2-(pyrazine-2-carbonylamino)propanoyl]-1,4-diazepane-1-carboxylate has a molecular weight of 427.46 g/mol, XLogP of 0.44, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[3-hydroxy-2-(pyrazine-2-carbonylamino)propanoyl]-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 3336506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).