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

C26H40N4O5 — CID 177375002

IUPAC(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(2R)-1-amino-3-(4-tert-butylphenyl)-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(C)(C)C)cc1)C(N)=O)C(C)(C)C
InChIInChI=1S/C26H40N4O5/c1-15(31)28-21(26(5,6)7)24(35)30-14-18(32)13-20(30)23(34)29-19(22(27)33)12-16-8-10-17(11-9-16)25(2,3)4/h8-11,18-21,32H,12-14H2,1-7H3,(H2,27,33)(H,28,31)(H,29,34)/t18-,19-,20+,21-/m1/s1
InChIKeyVGXNIHTVBFLNPH-MXEMCNAFSA-N
MW488.63 g/mol
LogP1.01
Rot. Bonds7

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

(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(2R)-1-amino-3-(4-tert-butylphenyl)-1-oxopropan-2-yl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 177375002) has the molecular formula C26H40N4O5 and a molecular weight of 488.63 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(2R)-1-amino-3-(4-tert-butylphenyl)-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-tert-butylphenyl)-1-oxopropan-2-yl]-4-hydroxypyrrolidine-2-carboxamide
PubChem CID177375002
Molecular FormulaC26H40N4O5
Molecular Weight488.63 g/mol
Exact Mass488.30
IUPAC Name(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(2R)-1-amino-3-(4-tert-butylphenyl)-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(C)(C)C)cc1)C(N)=O)C(C)(C)C
InChIInChI=1S/C26H40N4O5/c1-15(31)28-21(26(5,6)7)24(35)30-14-18(32)13-20(30)23(34)29-19(22(27)33)12-16-8-10-17(11-9-16)25(2,3)4/h8-11,18-21,32H,12-14H2,1-7H3,(H2,27,33)(H,28,31)(H,29,34)/t18-,19-,20+,21-/m1/s1
InChIKeyVGXNIHTVBFLNPH-MXEMCNAFSA-N
XLogP1.01
TPSA141.83 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.63
LogP ≤ 51.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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

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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-tert-butylphenyl)-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-tert-butylphenyl)-1-oxopropan-2-yl]-4-hydroxypyrrolidine-2-carboxamide (CID 177375002) is (2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(2R)-1-amino-3-(4-tert-butylphenyl)-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-tert-butylphenyl)-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-tert-butylphenyl)-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(C)(C)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-tert-butylphenyl)-1-oxopropan-2-yl]-4-hydroxypyrrolidine-2-carboxamide?
The InChIKey is VGXNIHTVBFLNPH-MXEMCNAFSA-N. The full InChI is InChI=1S/C26H40N4O5/c1-15(31)28-21(26(5,6)7)24(35)30-14-18(32)13-20(30)23(34)29-19(22(27)33)12-16-8-10-17(11-9-16)25(2,3)4/h8-11,18-21,32H,12-14H2,1-7H3,(H2,27,33)(H,28,31)(H,29,34)/t18-,19-,20+,21-/m1/s1.
What are the key properties of (2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(2R)-1-amino-3-(4-tert-butylphenyl)-1-oxopropan-2-yl]-4-hydroxypyrrolidine-2-carboxamide?
(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(2R)-1-amino-3-(4-tert-butylphenyl)-1-oxopropan-2-yl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 488.63 g/mol, XLogP of 1.01, 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-tert-butylphenyl)-1-oxopropan-2-yl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 177375002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).