(2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-6-benzoyloxyhexanoyl]amino]-2-methylbutanoyl]amino]-3-(3,4-dimethoxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid

C34H46N4O9 — CID 58726265

About (2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-6-benzoyloxyhexanoyl]amino]-2-methylbutanoyl]amino]-3-(3,4-dimethoxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid

(2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-6-benzoyloxyhexanoyl]amino]-2-methylbutanoyl]amino]-3-(3,4-dimethoxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 58726265) has the molecular formula C34H46N4O9 and a molecular weight of 654.76 g/mol. Its IUPAC name is (2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-6-benzoyloxyhexanoyl]amino]-2-methylbutanoyl]amino]-3-(3,4-dimethoxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-6-benzoyloxyhexanoyl]amino]-2-methylbutanoyl]amino]-3-(3,4-dimethoxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 58726265
• Molecular Formula: C34H46N4O9
• Molecular Weight: 654.76 g/mol
• Exact Mass: 654.33
• IUPAC Name: (2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-6-benzoyloxyhexanoyl]amino]-2-methylbutanoyl]amino]-3-(3,4-dimethoxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid
• SMILES: CC[C@](C)(NC(=O)[C@@H](N)CCCCOC(=O)c1ccccc1)C(=O)N[C@@H](Cc1ccc(OC)c(OC)c1)C(=O)N1CCC[C@@H]1C(=O)O
• InChI: InChI=1S/C34H46N4O9/c1-5-34(2,37-29(39)24(35)14-9-10-19-47-32(43)23-12-7-6-8-13-23)33(44)36-25(30(40)38-18-11-15-26(38)31(41)42)20-22-16-17-27(45-3)28(21-22)46-4/h6-8,12-13,16-17,21,24-26H,5,9-11,14-15,18-20,35H2,1-4H3,(H,36,44)(H,37,39)(H,41,42)/t24-,25-,26+,34-/m0/s1
• InChIKey: ZDEQOFVOZHAQAJ-DLVGFNCXSA-N
• XLogP: 2.45
• TPSA: 186.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	654.76
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-6-benzoyloxyhexanoyl]amino]-2-methylbutanoyl]amino]-3-(3,4-dimethoxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of (2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-6-benzoyloxyhexanoyl]amino]-2-methylbutanoyl]amino]-3-(3,4-dimethoxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid (CID 58726265) is (2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-6-benzoyloxyhexanoyl]amino]-2-methylbutanoyl]amino]-3-(3,4-dimethoxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-6-benzoyloxyhexanoyl]amino]-2-methylbutanoyl]amino]-3-(3,4-dimethoxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-6-benzoyloxyhexanoyl]amino]-2-methylbutanoyl]amino]-3-(3,4-dimethoxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid is CC[C@](C)(NC(=O)[C@@H](N)CCCCOC(=O)c1ccccc1)C(=O)N[C@@H](Cc1ccc(OC)c(OC)c1)C(=O)N1CCC[C@@H]1C(=O)O.

What is the InChIKey of (2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-6-benzoyloxyhexanoyl]amino]-2-methylbutanoyl]amino]-3-(3,4-dimethoxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid?

The InChIKey is ZDEQOFVOZHAQAJ-DLVGFNCXSA-N. The full InChI is InChI=1S/C34H46N4O9/c1-5-34(2,37-29(39)24(35)14-9-10-19-47-32(43)23-12-7-6-8-13-23)33(44)36-25(30(40)38-18-11-15-26(38)31(41)42)20-22-16-17-27(45-3)28(21-22)46-4/h6-8,12-13,16-17,21,24-26H,5,9-11,14-15,18-20,35H2,1-4H3,(H,36,44)(H,37,39)(H,41,42)/t24-,25-,26+,34-/m0/s1.

What are the key properties of (2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-6-benzoyloxyhexanoyl]amino]-2-methylbutanoyl]amino]-3-(3,4-dimethoxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid?

(2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-6-benzoyloxyhexanoyl]amino]-2-methylbutanoyl]amino]-3-(3,4-dimethoxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 654.76 g/mol, XLogP of 2.45, 17 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-6-benzoyloxyhexanoyl]amino]-2-methylbutanoyl]amino]-3-(3,4-dimethoxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 58726265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).