dibenzyl (2S)-2-(3H-imidazo[4,5-c]pyridine-6-carbonylamino)butanedioate

C25H22N4O5 — CID 141343973

IUPACdibenzyl (2S)-2-(3H-imidazo[4,5-c]pyridine-6-carbonylamino)butanedioate
SMILESO=C(C[C@H](NC(=O)c1cc2nc[nH]c2cn1)C(=O)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C25H22N4O5/c30-23(33-14-17-7-3-1-4-8-17)12-21(25(32)34-15-18-9-5-2-6-10-18)29-24(31)20-11-19-22(13-26-20)28-16-27-19/h1-11,13,16,21H,12,14-15H2,(H,27,28)(H,29,31)/t21-/m0/s1
InChIKeyYFUNDZPQIUIGCE-NRFANRHFSA-N
MW458.47 g/mol
LogP2.93
Rot. Bonds9

About dibenzyl (2S)-2-(3H-imidazo[4,5-c]pyridine-6-carbonylamino)butanedioate

dibenzyl (2S)-2-(3H-imidazo[4,5-c]pyridine-6-carbonylamino)butanedioate (PubChem CID 141343973) has the molecular formula C25H22N4O5 and a molecular weight of 458.47 g/mol. Its IUPAC name is dibenzyl (2S)-2-(3H-imidazo[4,5-c]pyridine-6-carbonylamino)butanedioate.

Molecular Properties

Compound Namedibenzyl (2S)-2-(3H-imidazo[4,5-c]pyridine-6-carbonylamino)butanedioate
PubChem CID141343973
Molecular FormulaC25H22N4O5
Molecular Weight458.47 g/mol
Exact Mass458.16
IUPAC Namedibenzyl (2S)-2-(3H-imidazo[4,5-c]pyridine-6-carbonylamino)butanedioate
SMILESO=C(C[C@H](NC(=O)c1cc2nc[nH]c2cn1)C(=O)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C25H22N4O5/c30-23(33-14-17-7-3-1-4-8-17)12-21(25(32)34-15-18-9-5-2-6-10-18)29-24(31)20-11-19-22(13-26-20)28-16-27-19/h1-11,13,16,21H,12,14-15H2,(H,27,28)(H,29,31)/t21-/m0/s1
InChIKeyYFUNDZPQIUIGCE-NRFANRHFSA-N
XLogP2.93
TPSA123.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.47
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

benzyl (2S)-2-(3H-benzimidazole-5-carbonylamino)-3-phenylpropanoate
CID 91411515
dibenzyl (2S)-2-benzamidobutanedioate
CID 14420333
benzyl (2S)-3-(1H-imidazol-5-yl)-2-(isoquinoline-3-carbonylamino)propanoate
CID 53230949
dibenzyl (2R)-2-[[3,6-diamino-5-[[(2R)-1,4-dioxo-1,4-bis(phenylmethoxy)butan-2-yl]carbamoyl]pyrazine-2-carbonyl]amino]butanedioate
CID 53386919
(3S)-3-[(1-methyl-9H-pyrido[3,4-b]indole-3-carbonyl)amino]-4-oxo-4-phenylmethoxybutanoic acid
CID 141093615
dibenzyl (2R)-2-[(2-acetamidoacetyl)amino]butanedioate
CID 7322838
dibenzyl (2S)-2-(cyclopenta-2,4-diene-1-carbonylamino)butanedioate
CID 101092020
dibenzyl (2R)-2-[[(2S)-4-oxo-4-phenylmethoxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanedioate
CID 99653681
dibenzyl (2R)-2-[(3,4-dichlorophenyl)carbamoylamino]butanedioate
CID 27155333
methyl 3-phenyl-2-(9H-pyrido[3,4-b]indole-3-carbonylamino)propanoate
CID 78593166
benzyl 4-amino-2-benzamido-4-oxobutanoate
CID 14420399
dibenzyl (2S)-2-(methoxyamino)butanedioate
CID 139710290

Frequently Asked Questions

What is the IUPAC name of dibenzyl (2S)-2-(3H-imidazo[4,5-c]pyridine-6-carbonylamino)butanedioate?
The IUPAC name of dibenzyl (2S)-2-(3H-imidazo[4,5-c]pyridine-6-carbonylamino)butanedioate (CID 141343973) is dibenzyl (2S)-2-(3H-imidazo[4,5-c]pyridine-6-carbonylamino)butanedioate.
What is the SMILES notation for dibenzyl (2S)-2-(3H-imidazo[4,5-c]pyridine-6-carbonylamino)butanedioate?
The canonical SMILES for dibenzyl (2S)-2-(3H-imidazo[4,5-c]pyridine-6-carbonylamino)butanedioate is O=C(C[C@H](NC(=O)c1cc2nc[nH]c2cn1)C(=O)OCc1ccccc1)OCc1ccccc1.
What is the InChIKey of dibenzyl (2S)-2-(3H-imidazo[4,5-c]pyridine-6-carbonylamino)butanedioate?
The InChIKey is YFUNDZPQIUIGCE-NRFANRHFSA-N. The full InChI is InChI=1S/C25H22N4O5/c30-23(33-14-17-7-3-1-4-8-17)12-21(25(32)34-15-18-9-5-2-6-10-18)29-24(31)20-11-19-22(13-26-20)28-16-27-19/h1-11,13,16,21H,12,14-15H2,(H,27,28)(H,29,31)/t21-/m0/s1.
What are the key properties of dibenzyl (2S)-2-(3H-imidazo[4,5-c]pyridine-6-carbonylamino)butanedioate?
dibenzyl (2S)-2-(3H-imidazo[4,5-c]pyridine-6-carbonylamino)butanedioate has a molecular weight of 458.47 g/mol, XLogP of 2.93, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl (2S)-2-(3H-imidazo[4,5-c]pyridine-6-carbonylamino)butanedioate is sourced from PubChem (CID 141343973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).