(2S)-N-[(2S)-3-methyl-2-(propylamino)butanoyl]-1-[(2S)-2-[[(2S)-2-[[(Z)-octadec-9-enoyl]amino]propanoyl]amino]propanoyl]pyrrolidine-2-carboxamide

C37H67N5O5 — CID 6439084

About (2S)-N-[(2S)-3-methyl-2-(propylamino)butanoyl]-1-[(2S)-2-[[(2S)-2-[[(Z)-octadec-9-enoyl]amino]propanoyl]amino]propanoyl]pyrrolidine-2-carboxamide

(2S)-N-[(2S)-3-methyl-2-(propylamino)butanoyl]-1-[(2S)-2-[[(2S)-2-[[(Z)-octadec-9-enoyl]amino]propanoyl]amino]propanoyl]pyrrolidine-2-carboxamide (PubChem CID 6439084) has the molecular formula C37H67N5O5 and a molecular weight of 661.97 g/mol. Its IUPAC name is (2S)-N-[(2S)-3-methyl-2-(propylamino)butanoyl]-1-[(2S)-2-[[(2S)-2-[[(Z)-octadec-9-enoyl]amino]propanoyl]amino]propanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-3-methyl-2-(propylamino)butanoyl]-1-[(2S)-2-[[(2S)-2-[[(Z)-octadec-9-enoyl]amino]propanoyl]amino]propanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 6439084
• Molecular Formula: C37H67N5O5
• Molecular Weight: 661.97 g/mol
• Exact Mass: 661.51
• IUPAC Name: (2S)-N-[(2S)-3-methyl-2-(propylamino)butanoyl]-1-[(2S)-2-[[(2S)-2-[[(Z)-octadec-9-enoyl]amino]propanoyl]amino]propanoyl]pyrrolidine-2-carboxamide
• SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NC(=O)[C@@H](NCCC)C(C)C
• InChI: InChI=1S/C37H67N5O5/c1-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25-32(43)39-29(5)34(44)40-30(6)37(47)42-27-23-24-31(42)35(45)41-36(46)33(28(3)4)38-26-8-2/h15-16,28-31,33,38H,7-14,17-27H2,1-6H3,(H,39,43)(H,40,44)(H,41,45,46)/b16-15-/t29-,30-,31-,33-/m0/s1
• InChIKey: IAQMBFBKDAKXNQ-DRAQGEPQSA-N
• XLogP: 5.69
• TPSA: 136.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 25
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.97
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-3-methyl-2-(propylamino)butanoyl]-1-[(2S)-2-[[(2S)-2-[[(Z)-octadec-9-enoyl]amino]propanoyl]amino]propanoyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[(2S)-3-methyl-2-(propylamino)butanoyl]-1-[(2S)-2-[[(2S)-2-[[(Z)-octadec-9-enoyl]amino]propanoyl]amino]propanoyl]pyrrolidine-2-carboxamide (CID 6439084) is (2S)-N-[(2S)-3-methyl-2-(propylamino)butanoyl]-1-[(2S)-2-[[(2S)-2-[[(Z)-octadec-9-enoyl]amino]propanoyl]amino]propanoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[(2S)-3-methyl-2-(propylamino)butanoyl]-1-[(2S)-2-[[(2S)-2-[[(Z)-octadec-9-enoyl]amino]propanoyl]amino]propanoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-[(2S)-3-methyl-2-(propylamino)butanoyl]-1-[(2S)-2-[[(2S)-2-[[(Z)-octadec-9-enoyl]amino]propanoyl]amino]propanoyl]pyrrolidine-2-carboxamide is CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NC(=O)[C@@H](NCCC)C(C)C.

What is the InChIKey of (2S)-N-[(2S)-3-methyl-2-(propylamino)butanoyl]-1-[(2S)-2-[[(2S)-2-[[(Z)-octadec-9-enoyl]amino]propanoyl]amino]propanoyl]pyrrolidine-2-carboxamide?

The InChIKey is IAQMBFBKDAKXNQ-DRAQGEPQSA-N. The full InChI is InChI=1S/C37H67N5O5/c1-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25-32(43)39-29(5)34(44)40-30(6)37(47)42-27-23-24-31(42)35(45)41-36(46)33(28(3)4)38-26-8-2/h15-16,28-31,33,38H,7-14,17-27H2,1-6H3,(H,39,43)(H,40,44)(H,41,45,46)/b16-15-/t29-,30-,31-,33-/m0/s1.

What are the key properties of (2S)-N-[(2S)-3-methyl-2-(propylamino)butanoyl]-1-[(2S)-2-[[(2S)-2-[[(Z)-octadec-9-enoyl]amino]propanoyl]amino]propanoyl]pyrrolidine-2-carboxamide?

(2S)-N-[(2S)-3-methyl-2-(propylamino)butanoyl]-1-[(2S)-2-[[(2S)-2-[[(Z)-octadec-9-enoyl]amino]propanoyl]amino]propanoyl]pyrrolidine-2-carboxamide has a molecular weight of 661.97 g/mol, XLogP of 5.69, 25 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-3-methyl-2-(propylamino)butanoyl]-1-[(2S)-2-[[(2S)-2-[[(Z)-octadec-9-enoyl]amino]propanoyl]amino]propanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 6439084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).