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

C34H45N7O11 — CID 131749333

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

(2S)-1-[(2S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]pyrrolidine-2-carboxamide;2-[(4-nitrobenzoyl)amino]-3-phenylpropanoic acid (PubChem CID 131749333) has the molecular formula C34H45N7O11 and a molecular weight of 727.77 g/mol. Its IUPAC name is (2S)-1-[(2S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]pyrrolidine-2-carboxamide;2-[(4-nitrobenzoyl)amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]pyrrolidine-2-carboxamide;2-[(4-nitrobenzoyl)amino]-3-phenylpropanoic acid
• PubChem CID: 131749333
• Molecular Formula: C34H45N7O11
• Molecular Weight: 727.77 g/mol
• Exact Mass: 727.32
• IUPAC Name: (2S)-1-[(2S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]pyrrolidine-2-carboxamide;2-[(4-nitrobenzoyl)amino]-3-phenylpropanoic acid
• SMILES: C[C@@H](O)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@H](C(N)=O)[C@@H](C)O.O=C(NC(Cc1ccccc1)C(=O)O)c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C18H31N5O6.C16H14N2O5/c1-9(24)13(19)18(29)23-8-4-6-12(23)17(28)22-7-3-5-11(22)16(27)21-14(10(2)25)15(20)26;19-15(12-6-8-13(9-7-12)18(22)23)17-14(16(20)21)10-11-4-2-1-3-5-11/h9-14,24-25H,3-8,19H2,1-2H3,(H2,20,26)(H,21,27);1-9,14H,10H2,(H,17,19)(H,20,21)/t9-,10-,11+,12+,13+,14+;/m1./s1
• InChIKey: YVTYBKYOQHWBKN-GDLIIDCZSA-N
• XLogP: -0.95
• TPSA: 288.83 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	727.77
LogP ≤ 5	-0.95
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2S)-1-[(2S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]pyrrolidine-2-carboxamide;2-[(4-nitrobenzoyl)amino]-3-phenylpropanoic acid (CID 131749333) is (2S)-1-[(2S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]pyrrolidine-2-carboxamide;2-[(4-nitrobenzoyl)amino]-3-phenylpropanoic acid.

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

The canonical SMILES for (2S)-1-[(2S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]pyrrolidine-2-carboxamide;2-[(4-nitrobenzoyl)amino]-3-phenylpropanoic acid is C[C@@H](O)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@H](C(N)=O)[C@@H](C)O.O=C(NC(Cc1ccccc1)C(=O)O)c1ccc([N+](=O)[O-])cc1.

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

The InChIKey is YVTYBKYOQHWBKN-GDLIIDCZSA-N. The full InChI is InChI=1S/C18H31N5O6.C16H14N2O5/c1-9(24)13(19)18(29)23-8-4-6-12(23)17(28)22-7-3-5-11(22)16(27)21-14(10(2)25)15(20)26;19-15(12-6-8-13(9-7-12)18(22)23)17-14(16(20)21)10-11-4-2-1-3-5-11/h9-14,24-25H,3-8,19H2,1-2H3,(H2,20,26)(H,21,27);1-9,14H,10H2,(H,17,19)(H,20,21)/t9-,10-,11+,12+,13+,14+;/m1./s1.

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

(2S)-1-[(2S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]pyrrolidine-2-carboxamide;2-[(4-nitrobenzoyl)amino]-3-phenylpropanoic acid has a molecular weight of 727.77 g/mol, XLogP of -0.95, 13 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]pyrrolidine-2-carboxamide;2-[(4-nitrobenzoyl)amino]-3-phenylpropanoic acid is sourced from PubChem (CID 131749333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).