(2S)-2-acetamido-N-[(2S)-1-(2,6-dioxopiperidin-3-yl)-1-oxo-3-phenylpropan-2-yl]-4-methylpentanamide

C22H29N3O5 — CID 22860935

IUPAC(2S)-2-acetamido-N-[(2S)-1-(2,6-dioxopiperidin-3-yl)-1-oxo-3-phenylpropan-2-yl]-4-methylpentanamide
SMILESCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)C1CCC(=O)NC1=O
InChIInChI=1S/C22H29N3O5/c1-13(2)11-18(23-14(3)26)22(30)24-17(12-15-7-5-4-6-8-15)20(28)16-9-10-19(27)25-21(16)29/h4-8,13,16-18H,9-12H2,1-3H3,(H,23,26)(H,24,30)(H,25,27,29)/t16?,17-,18-/m0/s1
InChIKeyCKVFJKLJZBPRCT-FQECFTEESA-N
MW415.49 g/mol
LogP0.89
Rot. Bonds9

About (2S)-2-acetamido-N-[(2S)-1-(2,6-dioxopiperidin-3-yl)-1-oxo-3-phenylpropan-2-yl]-4-methylpentanamide

(2S)-2-acetamido-N-[(2S)-1-(2,6-dioxopiperidin-3-yl)-1-oxo-3-phenylpropan-2-yl]-4-methylpentanamide (PubChem CID 22860935) has the molecular formula C22H29N3O5 and a molecular weight of 415.49 g/mol. Its IUPAC name is (2S)-2-acetamido-N-[(2S)-1-(2,6-dioxopiperidin-3-yl)-1-oxo-3-phenylpropan-2-yl]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-acetamido-N-[(2S)-1-(2,6-dioxopiperidin-3-yl)-1-oxo-3-phenylpropan-2-yl]-4-methylpentanamide
PubChem CID22860935
Molecular FormulaC22H29N3O5
Molecular Weight415.49 g/mol
Exact Mass415.21
IUPAC Name(2S)-2-acetamido-N-[(2S)-1-(2,6-dioxopiperidin-3-yl)-1-oxo-3-phenylpropan-2-yl]-4-methylpentanamide
SMILESCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)C1CCC(=O)NC1=O
InChIInChI=1S/C22H29N3O5/c1-13(2)11-18(23-14(3)26)22(30)24-17(12-15-7-5-4-6-8-15)20(28)16-9-10-19(27)25-21(16)29/h4-8,13,16-18H,9-12H2,1-3H3,(H,23,26)(H,24,30)(H,25,27,29)/t16?,17-,18-/m0/s1
InChIKeyCKVFJKLJZBPRCT-FQECFTEESA-N
XLogP0.89
TPSA121.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 71463173
2-[(2-acetamido-3-phenylpropanoyl)amino]-4-methylpentanamide
CID 14703982
(2R)-2-acetamido-N-[(2R)-4-amino-3-oxo-1-phenylbutan-2-yl]-4-methylpentanamide
CID 101146922
(2S)-2-acetamido-4-methyl-N-[(2S)-4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl]pentanamide
CID 3082654
(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-4-methylpentanamide
CID 71575926
(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-4-methyl-N-[1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pentanamide
CID 59706028
2-[[(2S)-2-acetamido-4-phenylbutanoyl]amino]-4-methyl-N-[(2S)-1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pentanamide
CID 59978335
(2S)-2-acetamido-4-methyl-N-[(2S)-1-oxo-3-phenyl-1-[[(6S)-3,4,5,6-tetrahydro-2H-azepin-6-yl]amino]propan-2-yl]pentanamide
CID 10251237
(2S)-2-[(2-acetamido-3-phenylpropanoyl)amino]-3-phenylpropanoic acid
CID 13265658
(2S)-4-methyl-2-(methylamino)-N-[(2S)-3-oxo-1-phenylbutan-2-yl]pentanamide
CID 122429933
(2S)-2-acetamido-N-[(2S,5R)-5-benzyl-3,6-dioxo-1-phenylhexan-2-yl]-4-methylpentanamide
CID 163523422
(2S)-2-[[(2S)-2-acetamido-3-(4-fluorophenyl)propanoyl]amino]-4-methylpentanoic acid
CID 2282609

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-N-[(2S)-1-(2,6-dioxopiperidin-3-yl)-1-oxo-3-phenylpropan-2-yl]-4-methylpentanamide?
The IUPAC name of (2S)-2-acetamido-N-[(2S)-1-(2,6-dioxopiperidin-3-yl)-1-oxo-3-phenylpropan-2-yl]-4-methylpentanamide (CID 22860935) is (2S)-2-acetamido-N-[(2S)-1-(2,6-dioxopiperidin-3-yl)-1-oxo-3-phenylpropan-2-yl]-4-methylpentanamide.
What is the SMILES notation for (2S)-2-acetamido-N-[(2S)-1-(2,6-dioxopiperidin-3-yl)-1-oxo-3-phenylpropan-2-yl]-4-methylpentanamide?
The canonical SMILES for (2S)-2-acetamido-N-[(2S)-1-(2,6-dioxopiperidin-3-yl)-1-oxo-3-phenylpropan-2-yl]-4-methylpentanamide is CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)C1CCC(=O)NC1=O.
What is the InChIKey of (2S)-2-acetamido-N-[(2S)-1-(2,6-dioxopiperidin-3-yl)-1-oxo-3-phenylpropan-2-yl]-4-methylpentanamide?
The InChIKey is CKVFJKLJZBPRCT-FQECFTEESA-N. The full InChI is InChI=1S/C22H29N3O5/c1-13(2)11-18(23-14(3)26)22(30)24-17(12-15-7-5-4-6-8-15)20(28)16-9-10-19(27)25-21(16)29/h4-8,13,16-18H,9-12H2,1-3H3,(H,23,26)(H,24,30)(H,25,27,29)/t16?,17-,18-/m0/s1.
What are the key properties of (2S)-2-acetamido-N-[(2S)-1-(2,6-dioxopiperidin-3-yl)-1-oxo-3-phenylpropan-2-yl]-4-methylpentanamide?
(2S)-2-acetamido-N-[(2S)-1-(2,6-dioxopiperidin-3-yl)-1-oxo-3-phenylpropan-2-yl]-4-methylpentanamide has a molecular weight of 415.49 g/mol, XLogP of 0.89, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-N-[(2S)-1-(2,6-dioxopiperidin-3-yl)-1-oxo-3-phenylpropan-2-yl]-4-methylpentanamide is sourced from PubChem (CID 22860935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).