(2S)-1-[(2S,4R)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]-4-iodopyrrolidine-2-carbonyl]-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]pyrrolidine-2-carboxamide

C18H30IN5O6 — CID 172597896

About (2S)-1-[(2S,4R)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]-4-iodopyrrolidine-2-carbonyl]-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]pyrrolidine-2-carboxamide

(2S)-1-[(2S,4R)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]-4-iodopyrrolidine-2-carbonyl]-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 172597896) has the molecular formula C18H30IN5O6 and a molecular weight of 539.37 g/mol. Its IUPAC name is (2S)-1-[(2S,4R)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]-4-iodopyrrolidine-2-carbonyl]-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(2S,4R)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]-4-iodopyrrolidine-2-carbonyl]-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]pyrrolidine-2-carboxamide
• PubChem CID: 172597896
• Molecular Formula: C18H30IN5O6
• Molecular Weight: 539.37 g/mol
• Exact Mass: 539.12
• IUPAC Name: (2S)-1-[(2S,4R)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]-4-iodopyrrolidine-2-carbonyl]-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]pyrrolidine-2-carboxamide
• SMILES: C[C@@H](O)[C@H](N)C(=O)N1C[C@H](I)C[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@H](C(N)=O)[C@@H](C)O
• InChI: InChI=1S/C18H30IN5O6/c1-8(25)13(20)18(30)24-7-10(19)6-12(24)17(29)23-5-3-4-11(23)16(28)22-14(9(2)26)15(21)27/h8-14,25-26H,3-7,20H2,1-2H3,(H2,21,27)(H,22,28)/t8-,9-,10-,11+,12+,13+,14+/m1/s1
• InChIKey: WBLMSXPJXJDMMH-URGFZKICSA-N
• XLogP: -2.56
• TPSA: 179.29 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.37
LogP ≤ 5	-2.56
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S,4R)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]-4-iodopyrrolidine-2-carbonyl]-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[(2S,4R)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]-4-iodopyrrolidine-2-carbonyl]-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]pyrrolidine-2-carboxamide (CID 172597896) is (2S)-1-[(2S,4R)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]-4-iodopyrrolidine-2-carbonyl]-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[(2S,4R)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]-4-iodopyrrolidine-2-carbonyl]-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[(2S,4R)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]-4-iodopyrrolidine-2-carbonyl]-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]pyrrolidine-2-carboxamide is C[C@@H](O)[C@H](N)C(=O)N1C[C@H](I)C[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@H](C(N)=O)[C@@H](C)O.

What is the InChIKey of (2S)-1-[(2S,4R)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]-4-iodopyrrolidine-2-carbonyl]-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]pyrrolidine-2-carboxamide?

The InChIKey is WBLMSXPJXJDMMH-URGFZKICSA-N. The full InChI is InChI=1S/C18H30IN5O6/c1-8(25)13(20)18(30)24-7-10(19)6-12(24)17(29)23-5-3-4-11(23)16(28)22-14(9(2)26)15(21)27/h8-14,25-26H,3-7,20H2,1-2H3,(H2,21,27)(H,22,28)/t8-,9-,10-,11+,12+,13+,14+/m1/s1.

What are the key properties of (2S)-1-[(2S,4R)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]-4-iodopyrrolidine-2-carbonyl]-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]pyrrolidine-2-carboxamide?

(2S)-1-[(2S,4R)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]-4-iodopyrrolidine-2-carbonyl]-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 539.37 g/mol, XLogP of -2.56, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S,4R)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]-4-iodopyrrolidine-2-carbonyl]-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 172597896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).