methyl 5-oxo-5-(3-phenoxyanilino)-4-(phenylmethoxycarbonylamino)pentanoate

C26H26N2O6 — CID 70080867

IUPACmethyl 5-oxo-5-(3-phenoxyanilino)-4-(phenylmethoxycarbonylamino)pentanoate
SMILESCOC(=O)CCC(NC(=O)OCc1ccccc1)C(=O)Nc1cccc(Oc2ccccc2)c1
InChIInChI=1S/C26H26N2O6/c1-32-24(29)16-15-23(28-26(31)33-18-19-9-4-2-5-10-19)25(30)27-20-11-8-14-22(17-20)34-21-12-6-3-7-13-21/h2-14,17,23H,15-16,18H2,1H3,(H,27,30)(H,28,31)
InChIKeyRFSOETZTPCWBGD-UHFFFAOYSA-N
MW462.50 g/mol
LogP4.67
Rot. Bonds10

About methyl 5-oxo-5-(3-phenoxyanilino)-4-(phenylmethoxycarbonylamino)pentanoate

methyl 5-oxo-5-(3-phenoxyanilino)-4-(phenylmethoxycarbonylamino)pentanoate (PubChem CID 70080867) has the molecular formula C26H26N2O6 and a molecular weight of 462.50 g/mol. Its IUPAC name is methyl 5-oxo-5-(3-phenoxyanilino)-4-(phenylmethoxycarbonylamino)pentanoate.

Molecular Properties

Compound Namemethyl 5-oxo-5-(3-phenoxyanilino)-4-(phenylmethoxycarbonylamino)pentanoate
PubChem CID70080867
Molecular FormulaC26H26N2O6
Molecular Weight462.50 g/mol
Exact Mass462.18
IUPAC Namemethyl 5-oxo-5-(3-phenoxyanilino)-4-(phenylmethoxycarbonylamino)pentanoate
SMILESCOC(=O)CCC(NC(=O)OCc1ccccc1)C(=O)Nc1cccc(Oc2ccccc2)c1
InChIInChI=1S/C26H26N2O6/c1-32-24(29)16-15-23(28-26(31)33-18-19-9-4-2-5-10-19)25(30)27-20-11-8-14-22(17-20)34-21-12-6-3-7-13-21/h2-14,17,23H,15-16,18H2,1H3,(H,27,30)(H,28,31)
InChIKeyRFSOETZTPCWBGD-UHFFFAOYSA-N
XLogP4.67
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.50
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(4S)-5-(3-methoxyanilino)-4-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-5-oxopentanoic acid
CID 146630078
methyl 5-[3-[2-(diaminomethylideneamino)-4-methyl-1,3-thiazol-5-yl]anilino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate
CID 18323137
benzyl N-[(2S)-5-amino-1-(3-iodoanilino)-1,5-dioxopentan-2-yl]carbamate
CID 24634676
(4S)-5-oxo-4-(phenylmethoxycarbonylamino)-5-[3-(trifluoromethyl)anilino]pentanoic acid
CID 146629247
benzyl N-[(2S)-1-anilino-4-hydroxy-1-oxobutan-2-yl]carbamate
CID 126615842
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
(4S)-5-(4-methylanilino)-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 10690521
benzyl N-[1-(3-hydroxyanilino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 91699856
1-O-tert-butyl 5-O-methyl (2R)-2-(phenylmethoxycarbonylamino)pentanedioate
CID 10594076
benzyl N-[(2S)-1-(3-acetylanilino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 7613158
benzyl N-[(2S)-8-amino-1-anilino-1,8-dioxooctan-2-yl]carbamate
CID 90665505

Frequently Asked Questions

What is the IUPAC name of methyl 5-oxo-5-(3-phenoxyanilino)-4-(phenylmethoxycarbonylamino)pentanoate?
The IUPAC name of methyl 5-oxo-5-(3-phenoxyanilino)-4-(phenylmethoxycarbonylamino)pentanoate (CID 70080867) is methyl 5-oxo-5-(3-phenoxyanilino)-4-(phenylmethoxycarbonylamino)pentanoate.
What is the SMILES notation for methyl 5-oxo-5-(3-phenoxyanilino)-4-(phenylmethoxycarbonylamino)pentanoate?
The canonical SMILES for methyl 5-oxo-5-(3-phenoxyanilino)-4-(phenylmethoxycarbonylamino)pentanoate is COC(=O)CCC(NC(=O)OCc1ccccc1)C(=O)Nc1cccc(Oc2ccccc2)c1.
What is the InChIKey of methyl 5-oxo-5-(3-phenoxyanilino)-4-(phenylmethoxycarbonylamino)pentanoate?
The InChIKey is RFSOETZTPCWBGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O6/c1-32-24(29)16-15-23(28-26(31)33-18-19-9-4-2-5-10-19)25(30)27-20-11-8-14-22(17-20)34-21-12-6-3-7-13-21/h2-14,17,23H,15-16,18H2,1H3,(H,27,30)(H,28,31).
What are the key properties of methyl 5-oxo-5-(3-phenoxyanilino)-4-(phenylmethoxycarbonylamino)pentanoate?
methyl 5-oxo-5-(3-phenoxyanilino)-4-(phenylmethoxycarbonylamino)pentanoate has a molecular weight of 462.50 g/mol, XLogP of 4.67, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-oxo-5-(3-phenoxyanilino)-4-(phenylmethoxycarbonylamino)pentanoate is sourced from PubChem (CID 70080867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).