(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(4-nitrophenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide

C28H34N6O7 — CID 71408952

About (2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(4-nitrophenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(4-nitrophenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 71408952) has the molecular formula C28H34N6O7 and a molecular weight of 566.62 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(4-nitrophenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(4-nitrophenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
• PubChem CID: 71408952
• Molecular Formula: C28H34N6O7
• Molecular Weight: 566.62 g/mol
• Exact Mass: 566.25
• IUPAC Name: (2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(4-nitrophenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
• SMILES: NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
• InChI: InChI=1S/C28H34N6O7/c29-21(15-17-7-11-20(35)12-8-17)27(38)33-14-2-4-24(33)26(37)31-22(16-18-5-9-19(10-6-18)34(40)41)28(39)32-13-1-3-23(32)25(30)36/h5-12,21-24,35H,1-4,13-16,29H2,(H2,30,36)(H,31,37)/t21-,22-,23-,24-/m0/s1
• InChIKey: KDUWHLPLGHNVOB-ZJZGAYNASA-N
• XLogP: 0.37
• TPSA: 202.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.62
LogP ≤ 5	0.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(4-nitrophenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(4-nitrophenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide (CID 71408952) is (2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(4-nitrophenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(4-nitrophenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(4-nitrophenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide is NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1.

What is the InChIKey of (2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(4-nitrophenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?

The InChIKey is KDUWHLPLGHNVOB-ZJZGAYNASA-N. The full InChI is InChI=1S/C28H34N6O7/c29-21(15-17-7-11-20(35)12-8-17)27(38)33-14-2-4-24(33)26(37)31-22(16-18-5-9-19(10-6-18)34(40)41)28(39)32-13-1-3-23(32)25(30)36/h5-12,21-24,35H,1-4,13-16,29H2,(H2,30,36)(H,31,37)/t21-,22-,23-,24-/m0/s1.

What are the key properties of (2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(4-nitrophenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?

(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(4-nitrophenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 566.62 g/mol, XLogP of 0.37, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(4-nitrophenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 71408952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).