(2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-6-benzoyloxyhexanoyl]amino]-2-methylbutanoyl]amino]-2-phenylacetyl]pyrrolidine-2-carboxylic acid

C31H40N4O7 — CID 58726746

About (2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-6-benzoyloxyhexanoyl]amino]-2-methylbutanoyl]amino]-2-phenylacetyl]pyrrolidine-2-carboxylic acid

(2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-6-benzoyloxyhexanoyl]amino]-2-methylbutanoyl]amino]-2-phenylacetyl]pyrrolidine-2-carboxylic acid (PubChem CID 58726746) has the molecular formula C31H40N4O7 and a molecular weight of 580.68 g/mol. Its IUPAC name is (2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-6-benzoyloxyhexanoyl]amino]-2-methylbutanoyl]amino]-2-phenylacetyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-6-benzoyloxyhexanoyl]amino]-2-methylbutanoyl]amino]-2-phenylacetyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 58726746
• Molecular Formula: C31H40N4O7
• Molecular Weight: 580.68 g/mol
• Exact Mass: 580.29
• IUPAC Name: (2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-6-benzoyloxyhexanoyl]amino]-2-methylbutanoyl]amino]-2-phenylacetyl]pyrrolidine-2-carboxylic acid
• SMILES: CC[C@](C)(NC(=O)[C@@H](N)CCCCOC(=O)c1ccccc1)C(=O)N[C@H](C(=O)N1CCC[C@@H]1C(=O)O)c1ccccc1
• InChI: InChI=1S/C31H40N4O7/c1-3-31(2,34-26(36)23(32)17-10-11-20-42-29(40)22-15-8-5-9-16-22)30(41)33-25(21-13-6-4-7-14-21)27(37)35-19-12-18-24(35)28(38)39/h4-9,13-16,23-25H,3,10-12,17-20,32H2,1-2H3,(H,33,41)(H,34,36)(H,38,39)/t23-,24+,25-,31-/m0/s1
• InChIKey: QMGYUESIKXPACS-PBANKSGMSA-N
• XLogP: 2.56
• TPSA: 168.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.68
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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]-2-phenylacetyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of (2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-6-benzoyloxyhexanoyl]amino]-2-methylbutanoyl]amino]-2-phenylacetyl]pyrrolidine-2-carboxylic acid (CID 58726746) is (2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-6-benzoyloxyhexanoyl]amino]-2-methylbutanoyl]amino]-2-phenylacetyl]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]-2-phenylacetyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-6-benzoyloxyhexanoyl]amino]-2-methylbutanoyl]amino]-2-phenylacetyl]pyrrolidine-2-carboxylic acid is CC[C@](C)(NC(=O)[C@@H](N)CCCCOC(=O)c1ccccc1)C(=O)N[C@H](C(=O)N1CCC[C@@H]1C(=O)O)c1ccccc1.

What is the InChIKey of (2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-6-benzoyloxyhexanoyl]amino]-2-methylbutanoyl]amino]-2-phenylacetyl]pyrrolidine-2-carboxylic acid?

The InChIKey is QMGYUESIKXPACS-PBANKSGMSA-N. The full InChI is InChI=1S/C31H40N4O7/c1-3-31(2,34-26(36)23(32)17-10-11-20-42-29(40)22-15-8-5-9-16-22)30(41)33-25(21-13-6-4-7-14-21)27(37)35-19-12-18-24(35)28(38)39/h4-9,13-16,23-25H,3,10-12,17-20,32H2,1-2H3,(H,33,41)(H,34,36)(H,38,39)/t23-,24+,25-,31-/m0/s1.

What are the key properties of (2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-6-benzoyloxyhexanoyl]amino]-2-methylbutanoyl]amino]-2-phenylacetyl]pyrrolidine-2-carboxylic acid?

(2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-6-benzoyloxyhexanoyl]amino]-2-methylbutanoyl]amino]-2-phenylacetyl]pyrrolidine-2-carboxylic acid has a molecular weight of 580.68 g/mol, XLogP of 2.56, 14 rotatable bonds, 4 hydrogen bond donors, and 7 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]-2-phenylacetyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 58726746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).