benzyl (4R)-4-benzamido-5-(4-methylanilino)-5-oxopentanoate

C26H26N2O4 — CID 7232268

IUPACbenzyl (4R)-4-benzamido-5-(4-methylanilino)-5-oxopentanoate
SMILESCc1ccc(NC(=O)[C@@H](CCC(=O)OCc2ccccc2)NC(=O)c2ccccc2)cc1
InChIInChI=1S/C26H26N2O4/c1-19-12-14-22(15-13-19)27-26(31)23(28-25(30)21-10-6-3-7-11-21)16-17-24(29)32-18-20-8-4-2-5-9-20/h2-15,23H,16-18H2,1H3,(H,27,31)(H,28,30)/t23-/m1/s1
InChIKeyAJXSIFVGQLHESF-HSZRJFAPSA-N
MW430.50 g/mol
LogP4.26
Rot. Bonds9

About benzyl (4R)-4-benzamido-5-(4-methylanilino)-5-oxopentanoate

benzyl (4R)-4-benzamido-5-(4-methylanilino)-5-oxopentanoate (PubChem CID 7232268) has the molecular formula C26H26N2O4 and a molecular weight of 430.50 g/mol. Its IUPAC name is benzyl (4R)-4-benzamido-5-(4-methylanilino)-5-oxopentanoate.

Molecular Properties

Compound Namebenzyl (4R)-4-benzamido-5-(4-methylanilino)-5-oxopentanoate
PubChem CID7232268
Molecular FormulaC26H26N2O4
Molecular Weight430.50 g/mol
Exact Mass430.19
IUPAC Namebenzyl (4R)-4-benzamido-5-(4-methylanilino)-5-oxopentanoate
SMILESCc1ccc(NC(=O)[C@@H](CCC(=O)OCc2ccccc2)NC(=O)c2ccccc2)cc1
InChIInChI=1S/C26H26N2O4/c1-19-12-14-22(15-13-19)27-26(31)23(28-25(30)21-10-6-3-7-11-21)16-17-24(29)32-18-20-8-4-2-5-9-20/h2-15,23H,16-18H2,1H3,(H,27,31)(H,28,30)/t23-/m1/s1
InChIKeyAJXSIFVGQLHESF-HSZRJFAPSA-N
XLogP4.26
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.50
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(4S)-5-(4-methylanilino)-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 10690521
methyl 3-[[(2S)-2-[[4-(octadecanoylamino)benzoyl]amino]-5-oxo-5-phenylmethoxypentanoyl]amino]benzoate
CID 139811818
diethyl 2-[[4-[(4-methylbenzoyl)amino]benzoyl]amino]pentanedioate
CID 3495215
benzyl (4S)-5-[4-(dimethylamino)anilino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 10599871
benzyl 5-(4-ethenylanilino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 101269009
benzyl 3-benzamido-4-oxopentanoate
CID 19261358
[2-(4-methylanilino)-2-oxoethyl] (2R)-2-benzamido-3-phenylpropanoate
CID 8821196
dibenzyl (2S)-2-benzamidobutanedioate
CID 14420333
methyl 3-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-phenylmethoxypentanoyl]amino]benzoate
CID 139811767
methyl 3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-phenylmethoxypentanoyl]amino]benzoate
CID 139811804
(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-oxo-5-phenylmethoxypentanoyl]amino]-5-oxo-5-phenylmethoxypentanoyl]amino]-5-oxo-5-phenylmethoxypentanoic acid
CID 131739350
N-[(2S,3S)-3-methyl-1-(4-methylanilino)-1-oxopentan-2-yl]benzamide
CID 9138580

Frequently Asked Questions

What is the IUPAC name of benzyl (4R)-4-benzamido-5-(4-methylanilino)-5-oxopentanoate?
The IUPAC name of benzyl (4R)-4-benzamido-5-(4-methylanilino)-5-oxopentanoate (CID 7232268) is benzyl (4R)-4-benzamido-5-(4-methylanilino)-5-oxopentanoate.
What is the SMILES notation for benzyl (4R)-4-benzamido-5-(4-methylanilino)-5-oxopentanoate?
The canonical SMILES for benzyl (4R)-4-benzamido-5-(4-methylanilino)-5-oxopentanoate is Cc1ccc(NC(=O)[C@@H](CCC(=O)OCc2ccccc2)NC(=O)c2ccccc2)cc1.
What is the InChIKey of benzyl (4R)-4-benzamido-5-(4-methylanilino)-5-oxopentanoate?
The InChIKey is AJXSIFVGQLHESF-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H26N2O4/c1-19-12-14-22(15-13-19)27-26(31)23(28-25(30)21-10-6-3-7-11-21)16-17-24(29)32-18-20-8-4-2-5-9-20/h2-15,23H,16-18H2,1H3,(H,27,31)(H,28,30)/t23-/m1/s1.
What are the key properties of benzyl (4R)-4-benzamido-5-(4-methylanilino)-5-oxopentanoate?
benzyl (4R)-4-benzamido-5-(4-methylanilino)-5-oxopentanoate has a molecular weight of 430.50 g/mol, XLogP of 4.26, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4R)-4-benzamido-5-(4-methylanilino)-5-oxopentanoate is sourced from PubChem (CID 7232268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).