(2S,4R)-1-[(2S)-2-acetamido-3-methyl-3-phenylbutanoyl]-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-4-hydroxypyrrolidine-2-carboxamide

C33H38N4O5 — CID 177375038

IUPAC(2S,4R)-1-[(2S)-2-acetamido-3-methyl-3-phenylbutanoyl]-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-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(-c2ccccc2)cc1)C(N)=O)C(C)(C)c1ccccc1
InChIInChI=1S/C33H38N4O5/c1-21(38)35-29(33(2,3)25-12-8-5-9-13-25)32(42)37-20-26(39)19-28(37)31(41)36-27(30(34)40)18-22-14-16-24(17-15-22)23-10-6-4-7-11-23/h4-17,26-29,39H,18-20H2,1-3H3,(H2,34,40)(H,35,38)(H,36,41)/t26-,27-,28+,29-/m1/s1
InChIKeyZFKGTJQRWHWCIV-OVHUPFAXSA-N
MW570.69 g/mol
LogP2.31
Rot. Bonds10

About (2S,4R)-1-[(2S)-2-acetamido-3-methyl-3-phenylbutanoyl]-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-4-hydroxypyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-acetamido-3-methyl-3-phenylbutanoyl]-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 177375038) has the molecular formula C33H38N4O5 and a molecular weight of 570.69 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-acetamido-3-methyl-3-phenylbutanoyl]-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[(2S)-2-acetamido-3-methyl-3-phenylbutanoyl]-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-4-hydroxypyrrolidine-2-carboxamide
PubChem CID177375038
Molecular FormulaC33H38N4O5
Molecular Weight570.69 g/mol
Exact Mass570.28
IUPAC Name(2S,4R)-1-[(2S)-2-acetamido-3-methyl-3-phenylbutanoyl]-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-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(-c2ccccc2)cc1)C(N)=O)C(C)(C)c1ccccc1
InChIInChI=1S/C33H38N4O5/c1-21(38)35-29(33(2,3)25-12-8-5-9-13-25)32(42)37-20-26(39)19-28(37)31(41)36-27(30(34)40)18-22-14-16-24(17-15-22)23-10-6-4-7-11-23/h4-17,26-29,39H,18-20H2,1-3H3,(H2,34,40)(H,35,38)(H,36,41)/t26-,27-,28+,29-/m1/s1
InChIKeyZFKGTJQRWHWCIV-OVHUPFAXSA-N
XLogP2.31
TPSA141.83 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.69
LogP ≤ 52.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-acetamido-3-methyl-3-phenylbutanoyl]-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-4-hydroxypyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[(2S)-2-acetamido-3-methyl-3-phenylbutanoyl]-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-4-hydroxypyrrolidine-2-carboxamide (CID 177375038) is (2S,4R)-1-[(2S)-2-acetamido-3-methyl-3-phenylbutanoyl]-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-4-hydroxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[(2S)-2-acetamido-3-methyl-3-phenylbutanoyl]-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-4-hydroxypyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[(2S)-2-acetamido-3-methyl-3-phenylbutanoyl]-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-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(-c2ccccc2)cc1)C(N)=O)C(C)(C)c1ccccc1.
What is the InChIKey of (2S,4R)-1-[(2S)-2-acetamido-3-methyl-3-phenylbutanoyl]-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-4-hydroxypyrrolidine-2-carboxamide?
The InChIKey is ZFKGTJQRWHWCIV-OVHUPFAXSA-N. The full InChI is InChI=1S/C33H38N4O5/c1-21(38)35-29(33(2,3)25-12-8-5-9-13-25)32(42)37-20-26(39)19-28(37)31(41)36-27(30(34)40)18-22-14-16-24(17-15-22)23-10-6-4-7-11-23/h4-17,26-29,39H,18-20H2,1-3H3,(H2,34,40)(H,35,38)(H,36,41)/t26-,27-,28+,29-/m1/s1.
What are the key properties of (2S,4R)-1-[(2S)-2-acetamido-3-methyl-3-phenylbutanoyl]-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-4-hydroxypyrrolidine-2-carboxamide?
(2S,4R)-1-[(2S)-2-acetamido-3-methyl-3-phenylbutanoyl]-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 570.69 g/mol, XLogP of 2.31, 10 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-methyl-3-phenylbutanoyl]-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 177375038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).