(2S)-1-[(2S)-2-[[(1R,3S)-3-benzamido-1-carboxy-4-phenylbutyl]amino]propanoyl]pyrrolidine-2-carboxylic acid

C26H31N3O6 — CID 71454428

IUPAC(2S)-1-[(2S)-2-[[(1R,3S)-3-benzamido-1-carboxy-4-phenylbutyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
SMILESC[C@H](N[C@H](C[C@H](Cc1ccccc1)NC(=O)c1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C26H31N3O6/c1-17(24(31)29-14-8-13-22(29)26(34)35)27-21(25(32)33)16-20(15-18-9-4-2-5-10-18)28-23(30)19-11-6-3-7-12-19/h2-7,9-12,17,20-22,27H,8,13-16H2,1H3,(H,28,30)(H,32,33)(H,34,35)/t17-,20-,21+,22-/m0/s1
InChIKeyZQAPMPGSRFFFSJ-MVWVFHAYSA-N
MW481.55 g/mol
LogP1.92
Rot. Bonds11

About (2S)-1-[(2S)-2-[[(1R,3S)-3-benzamido-1-carboxy-4-phenylbutyl]amino]propanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2S)-2-[[(1R,3S)-3-benzamido-1-carboxy-4-phenylbutyl]amino]propanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 71454428) has the molecular formula C26H31N3O6 and a molecular weight of 481.55 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[(1R,3S)-3-benzamido-1-carboxy-4-phenylbutyl]amino]propanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-[[(1R,3S)-3-benzamido-1-carboxy-4-phenylbutyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
PubChem CID71454428
Molecular FormulaC26H31N3O6
Molecular Weight481.55 g/mol
Exact Mass481.22
IUPAC Name(2S)-1-[(2S)-2-[[(1R,3S)-3-benzamido-1-carboxy-4-phenylbutyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
SMILESC[C@H](N[C@H](C[C@H](Cc1ccccc1)NC(=O)c1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C26H31N3O6/c1-17(24(31)29-14-8-13-22(29)26(34)35)27-21(25(32)33)16-20(15-18-9-4-2-5-10-18)28-23(30)19-11-6-3-7-12-19/h2-7,9-12,17,20-22,27H,8,13-16H2,1H3,(H,28,30)(H,32,33)(H,34,35)/t17-,20-,21+,22-/m0/s1
InChIKeyZQAPMPGSRFFFSJ-MVWVFHAYSA-N
XLogP1.92
TPSA136.04 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.55
LogP ≤ 51.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[[(1R,3S)-3-benzamido-1-carboxy-4-phenylbutyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2S)-2-[[(1R,3S)-3-benzamido-1-carboxy-4-phenylbutyl]amino]propanoyl]pyrrolidine-2-carboxylic acid (CID 71454428) is (2S)-1-[(2S)-2-[[(1R,3S)-3-benzamido-1-carboxy-4-phenylbutyl]amino]propanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2S)-2-[[(1R,3S)-3-benzamido-1-carboxy-4-phenylbutyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2S)-2-[[(1R,3S)-3-benzamido-1-carboxy-4-phenylbutyl]amino]propanoyl]pyrrolidine-2-carboxylic acid is C[C@H](N[C@H](C[C@H](Cc1ccccc1)NC(=O)c1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[(2S)-2-[[(1R,3S)-3-benzamido-1-carboxy-4-phenylbutyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is ZQAPMPGSRFFFSJ-MVWVFHAYSA-N. The full InChI is InChI=1S/C26H31N3O6/c1-17(24(31)29-14-8-13-22(29)26(34)35)27-21(25(32)33)16-20(15-18-9-4-2-5-10-18)28-23(30)19-11-6-3-7-12-19/h2-7,9-12,17,20-22,27H,8,13-16H2,1H3,(H,28,30)(H,32,33)(H,34,35)/t17-,20-,21+,22-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-[[(1R,3S)-3-benzamido-1-carboxy-4-phenylbutyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(2S)-2-[[(1R,3S)-3-benzamido-1-carboxy-4-phenylbutyl]amino]propanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 481.55 g/mol, XLogP of 1.92, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-[[(1R,3S)-3-benzamido-1-carboxy-4-phenylbutyl]amino]propanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 71454428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).