2-amino-N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]propan-2-yl]-2-methylpropanamide

C29H30N8O2 — CID 67692673

About 2-amino-N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]propan-2-yl]-2-methylpropanamide

2-amino-N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]propan-2-yl]-2-methylpropanamide (PubChem CID 67692673) has the molecular formula C29H30N8O2 and a molecular weight of 522.61 g/mol. Its IUPAC name is 2-amino-N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]propan-2-yl]-2-methylpropanamide.

Molecular Properties

• Compound Name: 2-amino-N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]propan-2-yl]-2-methylpropanamide
• PubChem CID: 67692673
• Molecular Formula: C29H30N8O2
• Molecular Weight: 522.61 g/mol
• Exact Mass: 522.25
• IUPAC Name: 2-amino-N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]propan-2-yl]-2-methylpropanamide
• SMILES: CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NCc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
• InChI: InChI=1S/C29H30N8O2/c1-29(2,30)28(39)33-25(15-20-17-31-24-10-6-5-8-22(20)24)27(38)32-16-18-11-13-19(14-12-18)21-7-3-4-9-23(21)26-34-36-37-35-26/h3-14,17,25,31H,15-16,30H2,1-2H3,(H,32,38)(H,33,39)(H,34,35,36,37)/t25-/m1/s1
• InChIKey: QYZAVHPAWNRLKM-RUZDIDTESA-N
• XLogP: 3.10
• TPSA: 154.47 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.61
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]propan-2-yl]-2-methylpropanamide?

The IUPAC name of 2-amino-N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]propan-2-yl]-2-methylpropanamide (CID 67692673) is 2-amino-N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]propan-2-yl]-2-methylpropanamide.

What is the SMILES notation for 2-amino-N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]propan-2-yl]-2-methylpropanamide?

The canonical SMILES for 2-amino-N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]propan-2-yl]-2-methylpropanamide is CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NCc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.

What is the InChIKey of 2-amino-N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]propan-2-yl]-2-methylpropanamide?

The InChIKey is QYZAVHPAWNRLKM-RUZDIDTESA-N. The full InChI is InChI=1S/C29H30N8O2/c1-29(2,30)28(39)33-25(15-20-17-31-24-10-6-5-8-22(20)24)27(38)32-16-18-11-13-19(14-12-18)21-7-3-4-9-23(21)26-34-36-37-35-26/h3-14,17,25,31H,15-16,30H2,1-2H3,(H,32,38)(H,33,39)(H,34,35,36,37)/t25-/m1/s1.

What are the key properties of 2-amino-N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]propan-2-yl]-2-methylpropanamide?

2-amino-N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]propan-2-yl]-2-methylpropanamide has a molecular weight of 522.61 g/mol, XLogP of 3.10, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]propan-2-yl]-2-methylpropanamide is sourced from PubChem (CID 67692673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).