(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(2R)-1-amino-3-(4-methylphenyl)-1-oxopropan-2-yl]-4-hydroxypyrrolidine-2-carboxamide

C23H34N4O5 — CID 177374997

IUPAC(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(2R)-1-amino-3-(4-methylphenyl)-1-oxopropan-2-yl]-4-hydroxypyrrolidine-2-carboxamide
SMILESCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@H](Cc1ccc(C)cc1)C(N)=O)C(C)(C)C
InChIInChI=1S/C23H34N4O5/c1-13-6-8-15(9-7-13)10-17(20(24)30)26-21(31)18-11-16(29)12-27(18)22(32)19(23(3,4)5)25-14(2)28/h6-9,16-19,29H,10-12H2,1-5H3,(H2,24,30)(H,25,28)(H,26,31)/t16-,17-,18+,19-/m1/s1
InChIKeyUFKVCVDZGONYDY-AKHDSKFASA-N
MW446.55 g/mol
LogP0.02
Rot. Bonds7

About (2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(2R)-1-amino-3-(4-methylphenyl)-1-oxopropan-2-yl]-4-hydroxypyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(2R)-1-amino-3-(4-methylphenyl)-1-oxopropan-2-yl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 177374997) has the molecular formula C23H34N4O5 and a molecular weight of 446.55 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(2R)-1-amino-3-(4-methylphenyl)-1-oxopropan-2-yl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(2R)-1-amino-3-(4-methylphenyl)-1-oxopropan-2-yl]-4-hydroxypyrrolidine-2-carboxamide
PubChem CID177374997
Molecular FormulaC23H34N4O5
Molecular Weight446.55 g/mol
Exact Mass446.25
IUPAC Name(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(2R)-1-amino-3-(4-methylphenyl)-1-oxopropan-2-yl]-4-hydroxypyrrolidine-2-carboxamide
SMILESCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@H](Cc1ccc(C)cc1)C(N)=O)C(C)(C)C
InChIInChI=1S/C23H34N4O5/c1-13-6-8-15(9-7-13)10-17(20(24)30)26-21(31)18-11-16(29)12-27(18)22(32)19(23(3,4)5)25-14(2)28/h6-9,16-19,29H,10-12H2,1-5H3,(H2,24,30)(H,25,28)(H,26,31)/t16-,17-,18+,19-/m1/s1
InChIKeyUFKVCVDZGONYDY-AKHDSKFASA-N
XLogP0.02
TPSA141.83 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 50.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(2R)-1-amino-3-(4-methylphenyl)-1-oxopropan-2-yl]-4-hydroxypyrrolidine-2-carboxamide with MolForge

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Related Compounds

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CID 10392191
(3S,6S,9S,12S)-3-benzyl-9,12-di-sec-butyl-6-((2S,3R)-3-hydroxybutan-2-yl)-1,4,7,10-tetraazacyclododecane-2,5,8,11-tetraone
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Melanocyte Protein PMEL 17 (185-193) (human, bovine, mouse)
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L-Phenylalaninamide, N-(5-((3,3-dimethyl-1-oxobutyl)amino)-4-hydroxy-1-oxo-6-phenyl-2-(phenylmethyl)hexyl)-L-leucyl-, (2R-(2R*,4S*,5S*))-
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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(2R)-1-amino-3-(4-methylphenyl)-1-oxopropan-2-yl]-4-hydroxypyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(2R)-1-amino-3-(4-methylphenyl)-1-oxopropan-2-yl]-4-hydroxypyrrolidine-2-carboxamide (CID 177374997) is (2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(2R)-1-amino-3-(4-methylphenyl)-1-oxopropan-2-yl]-4-hydroxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(2R)-1-amino-3-(4-methylphenyl)-1-oxopropan-2-yl]-4-hydroxypyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(2R)-1-amino-3-(4-methylphenyl)-1-oxopropan-2-yl]-4-hydroxypyrrolidine-2-carboxamide is CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@H](Cc1ccc(C)cc1)C(N)=O)C(C)(C)C.
What is the InChIKey of (2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(2R)-1-amino-3-(4-methylphenyl)-1-oxopropan-2-yl]-4-hydroxypyrrolidine-2-carboxamide?
The InChIKey is UFKVCVDZGONYDY-AKHDSKFASA-N. The full InChI is InChI=1S/C23H34N4O5/c1-13-6-8-15(9-7-13)10-17(20(24)30)26-21(31)18-11-16(29)12-27(18)22(32)19(23(3,4)5)25-14(2)28/h6-9,16-19,29H,10-12H2,1-5H3,(H2,24,30)(H,25,28)(H,26,31)/t16-,17-,18+,19-/m1/s1.
What are the key properties of (2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(2R)-1-amino-3-(4-methylphenyl)-1-oxopropan-2-yl]-4-hydroxypyrrolidine-2-carboxamide?
(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(2R)-1-amino-3-(4-methylphenyl)-1-oxopropan-2-yl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 446.55 g/mol, XLogP of 0.02, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(2R)-1-amino-3-(4-methylphenyl)-1-oxopropan-2-yl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 177374997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).