(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[4-[(2S,5S)-5-(4-aminophenyl)-1-(4-morpholin-4-ylphenyl)pyrrolidin-2-yl]phenyl]pyrrolidine-2-carboxamide

C37H48N6O3 — CID 67629853

About (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[4-[(2S,5S)-5-(4-aminophenyl)-1-(4-morpholin-4-ylphenyl)pyrrolidin-2-yl]phenyl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[4-[(2S,5S)-5-(4-aminophenyl)-1-(4-morpholin-4-ylphenyl)pyrrolidin-2-yl]phenyl]pyrrolidine-2-carboxamide (PubChem CID 67629853) has the molecular formula C37H48N6O3 and a molecular weight of 624.83 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[4-[(2S,5S)-5-(4-aminophenyl)-1-(4-morpholin-4-ylphenyl)pyrrolidin-2-yl]phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[4-[(2S,5S)-5-(4-aminophenyl)-1-(4-morpholin-4-ylphenyl)pyrrolidin-2-yl]phenyl]pyrrolidine-2-carboxamide
• PubChem CID: 67629853
• Molecular Formula: C37H48N6O3
• Molecular Weight: 624.83 g/mol
• Exact Mass: 624.38
• IUPAC Name: (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[4-[(2S,5S)-5-(4-aminophenyl)-1-(4-morpholin-4-ylphenyl)pyrrolidin-2-yl]phenyl]pyrrolidine-2-carboxamide
• SMILES: CC(C)(C)[C@H](N)C(=O)N1CCC[C@H]1C(=O)Nc1ccc([C@@H]2CC[C@@H](c3ccc(N)cc3)N2c2ccc(N3CCOCC3)cc2)cc1
• InChI: InChI=1S/C37H48N6O3/c1-37(2,3)34(39)36(45)42-20-4-5-33(42)35(44)40-28-12-8-26(9-13-28)32-19-18-31(25-6-10-27(38)11-7-25)43(32)30-16-14-29(15-17-30)41-21-23-46-24-22-41/h6-17,31-34H,4-5,18-24,38-39H2,1-3H3,(H,40,44)/t31-,32-,33-,34+/m0/s1
• InChIKey: NRMGIWPOSZUVJQ-GZXHTMMISA-N
• XLogP: 5.49
• TPSA: 117.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.83
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[4-[(2S,5S)-5-(4-aminophenyl)-1-(4-morpholin-4-ylphenyl)pyrrolidin-2-yl]phenyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[4-[(2S,5S)-5-(4-aminophenyl)-1-(4-morpholin-4-ylphenyl)pyrrolidin-2-yl]phenyl]pyrrolidine-2-carboxamide (CID 67629853) is (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[4-[(2S,5S)-5-(4-aminophenyl)-1-(4-morpholin-4-ylphenyl)pyrrolidin-2-yl]phenyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[4-[(2S,5S)-5-(4-aminophenyl)-1-(4-morpholin-4-ylphenyl)pyrrolidin-2-yl]phenyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[4-[(2S,5S)-5-(4-aminophenyl)-1-(4-morpholin-4-ylphenyl)pyrrolidin-2-yl]phenyl]pyrrolidine-2-carboxamide is CC(C)(C)[C@H](N)C(=O)N1CCC[C@H]1C(=O)Nc1ccc([C@@H]2CC[C@@H](c3ccc(N)cc3)N2c2ccc(N3CCOCC3)cc2)cc1.

What is the InChIKey of (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[4-[(2S,5S)-5-(4-aminophenyl)-1-(4-morpholin-4-ylphenyl)pyrrolidin-2-yl]phenyl]pyrrolidine-2-carboxamide?

The InChIKey is NRMGIWPOSZUVJQ-GZXHTMMISA-N. The full InChI is InChI=1S/C37H48N6O3/c1-37(2,3)34(39)36(45)42-20-4-5-33(42)35(44)40-28-12-8-26(9-13-28)32-19-18-31(25-6-10-27(38)11-7-25)43(32)30-16-14-29(15-17-30)41-21-23-46-24-22-41/h6-17,31-34H,4-5,18-24,38-39H2,1-3H3,(H,40,44)/t31-,32-,33-,34+/m0/s1.

What are the key properties of (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[4-[(2S,5S)-5-(4-aminophenyl)-1-(4-morpholin-4-ylphenyl)pyrrolidin-2-yl]phenyl]pyrrolidine-2-carboxamide?

(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[4-[(2S,5S)-5-(4-aminophenyl)-1-(4-morpholin-4-ylphenyl)pyrrolidin-2-yl]phenyl]pyrrolidine-2-carboxamide has a molecular weight of 624.83 g/mol, XLogP of 5.49, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[4-[(2S,5S)-5-(4-aminophenyl)-1-(4-morpholin-4-ylphenyl)pyrrolidin-2-yl]phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 67629853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).