(2S)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-1-[(2S)-6-amino-2-(pentadecanoylamino)hexanoyl]pyrrolidine-2-carboxamide

C31H59N5O4 — CID 71738071

About (2S)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-1-[(2S)-6-amino-2-(pentadecanoylamino)hexanoyl]pyrrolidine-2-carboxamide

(2S)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-1-[(2S)-6-amino-2-(pentadecanoylamino)hexanoyl]pyrrolidine-2-carboxamide (PubChem CID 71738071) has the molecular formula C31H59N5O4 and a molecular weight of 565.84 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-1-[(2S)-6-amino-2-(pentadecanoylamino)hexanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-1-[(2S)-6-amino-2-(pentadecanoylamino)hexanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 71738071
• Molecular Formula: C31H59N5O4
• Molecular Weight: 565.84 g/mol
• Exact Mass: 565.46
• IUPAC Name: (2S)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-1-[(2S)-6-amino-2-(pentadecanoylamino)hexanoyl]pyrrolidine-2-carboxamide
• SMILES: CCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(N)=O)C(C)C
• InChI: InChI=1S/C31H59N5O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-21-27(37)34-25(19-16-17-22-32)31(40)36-23-18-20-26(36)30(39)35-28(24(2)3)29(33)38/h24-26,28H,4-23,32H2,1-3H3,(H2,33,38)(H,34,37)(H,35,39)/t25-,26-,28-/m0/s1
• InChIKey: UHSXGRBYCSDLBB-NSVAZKTRSA-N
• XLogP: 4.31
• TPSA: 147.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 23
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.84
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-1-[(2S)-6-amino-2-(pentadecanoylamino)hexanoyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-1-[(2S)-6-amino-2-(pentadecanoylamino)hexanoyl]pyrrolidine-2-carboxamide (CID 71738071) is (2S)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-1-[(2S)-6-amino-2-(pentadecanoylamino)hexanoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-1-[(2S)-6-amino-2-(pentadecanoylamino)hexanoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-1-[(2S)-6-amino-2-(pentadecanoylamino)hexanoyl]pyrrolidine-2-carboxamide is CCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(N)=O)C(C)C.

What is the InChIKey of (2S)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-1-[(2S)-6-amino-2-(pentadecanoylamino)hexanoyl]pyrrolidine-2-carboxamide?

The InChIKey is UHSXGRBYCSDLBB-NSVAZKTRSA-N. The full InChI is InChI=1S/C31H59N5O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-21-27(37)34-25(19-16-17-22-32)31(40)36-23-18-20-26(36)30(39)35-28(24(2)3)29(33)38/h24-26,28H,4-23,32H2,1-3H3,(H2,33,38)(H,34,37)(H,35,39)/t25-,26-,28-/m0/s1.

What are the key properties of (2S)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-1-[(2S)-6-amino-2-(pentadecanoylamino)hexanoyl]pyrrolidine-2-carboxamide?

(2S)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-1-[(2S)-6-amino-2-(pentadecanoylamino)hexanoyl]pyrrolidine-2-carboxamide has a molecular weight of 565.84 g/mol, XLogP of 4.31, 23 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-1-[(2S)-6-amino-2-(pentadecanoylamino)hexanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 71738071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).