[2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] 3-methyl-2-(phenylmethoxycarbonylamino)pentanoate

C26H32N2O6 — CID 42898611

IUPAC[2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] 3-methyl-2-(phenylmethoxycarbonylamino)pentanoate
SMILESCCC(C)C(NC(=O)OCc1ccccc1)C(=O)OCC(=O)NC(Cc1ccccc1)C(C)=O
InChIInChI=1S/C26H32N2O6/c1-4-18(2)24(28-26(32)34-16-21-13-9-6-10-14-21)25(31)33-17-23(30)27-22(19(3)29)15-20-11-7-5-8-12-20/h5-14,18,22,24H,4,15-17H2,1-3H3,(H,27,30)(H,28,32)
InChIKeyKNTWFVHTKXXXIM-UHFFFAOYSA-N
MW468.55 g/mol
LogP3.19
Rot. Bonds12

About [2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] 3-methyl-2-(phenylmethoxycarbonylamino)pentanoate

[2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] 3-methyl-2-(phenylmethoxycarbonylamino)pentanoate (PubChem CID 42898611) has the molecular formula C26H32N2O6 and a molecular weight of 468.55 g/mol. Its IUPAC name is [2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] 3-methyl-2-(phenylmethoxycarbonylamino)pentanoate.

Molecular Properties

Compound Name[2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] 3-methyl-2-(phenylmethoxycarbonylamino)pentanoate
PubChem CID42898611
Molecular FormulaC26H32N2O6
Molecular Weight468.55 g/mol
Exact Mass468.23
IUPAC Name[2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] 3-methyl-2-(phenylmethoxycarbonylamino)pentanoate
SMILESCCC(C)C(NC(=O)OCc1ccccc1)C(=O)OCC(=O)NC(Cc1ccccc1)C(C)=O
InChIInChI=1S/C26H32N2O6/c1-4-18(2)24(28-26(32)34-16-21-13-9-6-10-14-21)25(31)33-17-23(30)27-22(19(3)29)15-20-11-7-5-8-12-20/h5-14,18,22,24H,4,15-17H2,1-3H3,(H,27,30)(H,28,32)
InChIKeyKNTWFVHTKXXXIM-UHFFFAOYSA-N
XLogP3.19
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.55
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] 3-methyl-2-(phenylmethoxycarbonylamino)pentanoate with MolForge

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Related Compounds

benzyl N-[(2R)-3-oxo-1-phenylbutan-2-yl]carbamate
CID 5289617
benzyl N-[(2S,3S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 90900664
2-carboxyoxyethyl (2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 139931550
benzyl 2-(chloromethoxycarbonylamino)-3-methylpentanoate
CID 69427612
(4-acetylphenyl) (2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 9138539
[2-(3-chlorophenyl)-2-oxoethyl] 3-methyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 3355759
methyl (2S)-2-[[3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-methylpentanoate
CID 45049892
methyl (2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoate
CID 44725016
methyl (2S)-3-(4-hydroxyphenyl)-2-[[3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoate
CID 45049943
heptyl 3-methyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 91699768
[2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] (E)-but-2-enoate
CID 7981212
(2,3,4,5,6-pentafluorophenyl) (2S,3R)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 11350929

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] 3-methyl-2-(phenylmethoxycarbonylamino)pentanoate?
The IUPAC name of [2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] 3-methyl-2-(phenylmethoxycarbonylamino)pentanoate (CID 42898611) is [2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] 3-methyl-2-(phenylmethoxycarbonylamino)pentanoate.
What is the SMILES notation for [2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] 3-methyl-2-(phenylmethoxycarbonylamino)pentanoate?
The canonical SMILES for [2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] 3-methyl-2-(phenylmethoxycarbonylamino)pentanoate is CCC(C)C(NC(=O)OCc1ccccc1)C(=O)OCC(=O)NC(Cc1ccccc1)C(C)=O.
What is the InChIKey of [2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] 3-methyl-2-(phenylmethoxycarbonylamino)pentanoate?
The InChIKey is KNTWFVHTKXXXIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O6/c1-4-18(2)24(28-26(32)34-16-21-13-9-6-10-14-21)25(31)33-17-23(30)27-22(19(3)29)15-20-11-7-5-8-12-20/h5-14,18,22,24H,4,15-17H2,1-3H3,(H,27,30)(H,28,32).
What are the key properties of [2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] 3-methyl-2-(phenylmethoxycarbonylamino)pentanoate?
[2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] 3-methyl-2-(phenylmethoxycarbonylamino)pentanoate has a molecular weight of 468.55 g/mol, XLogP of 3.19, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] 3-methyl-2-(phenylmethoxycarbonylamino)pentanoate is sourced from PubChem (CID 42898611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).