1-[2-hydroxy-3-(1H-indol-3-yl)propanoyl]-N-[4-[2-[4-[[1-[2-hydroxy-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide

C47H45N7O7 — CID 77275085

About 1-[2-hydroxy-3-(1H-indol-3-yl)propanoyl]-N-[4-[2-[4-[[1-[2-hydroxy-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide

1-[2-hydroxy-3-(1H-indol-3-yl)propanoyl]-N-[4-[2-[4-[[1-[2-hydroxy-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide (PubChem CID 77275085) has the molecular formula C47H45N7O7 and a molecular weight of 819.92 g/mol. Its IUPAC name is 1-[2-hydroxy-3-(1H-indol-3-yl)propanoyl]-N-[4-[2-[4-[[1-[2-hydroxy-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[2-hydroxy-3-(1H-indol-3-yl)propanoyl]-N-[4-[2-[4-[[1-[2-hydroxy-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide
• PubChem CID: 77275085
• Molecular Formula: C47H45N7O7
• Molecular Weight: 819.92 g/mol
• Exact Mass: 819.34
• IUPAC Name: 1-[2-hydroxy-3-(1H-indol-3-yl)propanoyl]-N-[4-[2-[4-[[1-[2-hydroxy-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide
• SMILES: O=C(Nc1ccc(-c2cnc(-c3ccc(NC(=O)C4CCCN4C(=O)C(O)Cc4c[nH]c5ccccc45)cc3)o2)cc1)C1CCCN1C(=O)C(O)Cc1c[nH]c2ccccc12
• InChI: InChI=1S/C47H45N7O7/c55-40(23-30-25-48-36-9-3-1-7-34(30)36)46(59)53-21-5-11-38(53)43(57)51-32-17-13-28(14-18-32)42-27-50-45(61-42)29-15-19-33(20-16-29)52-44(58)39-12-6-22-54(39)47(60)41(56)24-31-26-49-37-10-4-2-8-35(31)37/h1-4,7-10,13-20,25-27,38-41,48-49,55-56H,5-6,11-12,21-24H2,(H,51,57)(H,52,58)
• InChIKey: AMRJWXATQAMEAY-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 196.89 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	819.92
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxy-3-(1H-indol-3-yl)propanoyl]-N-[4-[2-[4-[[1-[2-hydroxy-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide?

The IUPAC name of 1-[2-hydroxy-3-(1H-indol-3-yl)propanoyl]-N-[4-[2-[4-[[1-[2-hydroxy-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide (CID 77275085) is 1-[2-hydroxy-3-(1H-indol-3-yl)propanoyl]-N-[4-[2-[4-[[1-[2-hydroxy-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for 1-[2-hydroxy-3-(1H-indol-3-yl)propanoyl]-N-[4-[2-[4-[[1-[2-hydroxy-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide?

The canonical SMILES for 1-[2-hydroxy-3-(1H-indol-3-yl)propanoyl]-N-[4-[2-[4-[[1-[2-hydroxy-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide is O=C(Nc1ccc(-c2cnc(-c3ccc(NC(=O)C4CCCN4C(=O)C(O)Cc4c[nH]c5ccccc45)cc3)o2)cc1)C1CCCN1C(=O)C(O)Cc1c[nH]c2ccccc12.

What is the InChIKey of 1-[2-hydroxy-3-(1H-indol-3-yl)propanoyl]-N-[4-[2-[4-[[1-[2-hydroxy-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide?

The InChIKey is AMRJWXATQAMEAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H45N7O7/c55-40(23-30-25-48-36-9-3-1-7-34(30)36)46(59)53-21-5-11-38(53)43(57)51-32-17-13-28(14-18-32)42-27-50-45(61-42)29-15-19-33(20-16-29)52-44(58)39-12-6-22-54(39)47(60)41(56)24-31-26-49-37-10-4-2-8-35(31)37/h1-4,7-10,13-20,25-27,38-41,48-49,55-56H,5-6,11-12,21-24H2,(H,51,57)(H,52,58).

What are the key properties of 1-[2-hydroxy-3-(1H-indol-3-yl)propanoyl]-N-[4-[2-[4-[[1-[2-hydroxy-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide?

1-[2-hydroxy-3-(1H-indol-3-yl)propanoyl]-N-[4-[2-[4-[[1-[2-hydroxy-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide has a molecular weight of 819.92 g/mol, XLogP of 6.04, 12 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-hydroxy-3-(1H-indol-3-yl)propanoyl]-N-[4-[2-[4-[[1-[2-hydroxy-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 77275085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).