tert-butyl N-[(2R)-3-phenyl-2-[(2-phenyl-1H-pyrrolo[2,3-f]isoquinoline-3-carbonyl)amino]propyl]carbamate

C32H32N4O3 — CID 68707420

About tert-butyl N-[(2R)-3-phenyl-2-[(2-phenyl-1H-pyrrolo[2,3-f]isoquinoline-3-carbonyl)amino]propyl]carbamate

tert-butyl N-[(2R)-3-phenyl-2-[(2-phenyl-1H-pyrrolo[2,3-f]isoquinoline-3-carbonyl)amino]propyl]carbamate (PubChem CID 68707420) has the molecular formula C32H32N4O3 and a molecular weight of 520.63 g/mol. Its IUPAC name is tert-butyl N-[(2R)-3-phenyl-2-[(2-phenyl-1H-pyrrolo[2,3-f]isoquinoline-3-carbonyl)amino]propyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2R)-3-phenyl-2-[(2-phenyl-1H-pyrrolo[2,3-f]isoquinoline-3-carbonyl)amino]propyl]carbamate
• PubChem CID: 68707420
• Molecular Formula: C32H32N4O3
• Molecular Weight: 520.63 g/mol
• Exact Mass: 520.25
• IUPAC Name: tert-butyl N-[(2R)-3-phenyl-2-[(2-phenyl-1H-pyrrolo[2,3-f]isoquinoline-3-carbonyl)amino]propyl]carbamate
• SMILES: CC(C)(C)OC(=O)NC[C@@H](Cc1ccccc1)NC(=O)c1c(-c2ccccc2)[nH]c2c1ccc1cnccc12
• InChI: InChI=1S/C32H32N4O3/c1-32(2,3)39-31(38)34-20-24(18-21-10-6-4-7-11-21)35-30(37)27-26-15-14-23-19-33-17-16-25(23)29(26)36-28(27)22-12-8-5-9-13-22/h4-17,19,24,36H,18,20H2,1-3H3,(H,34,38)(H,35,37)/t24-/m1/s1
• InChIKey: FDEPFXBRKVYYMC-XMMPIXPASA-N
• XLogP: 6.25
• TPSA: 96.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.63
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-3-phenyl-2-[(2-phenyl-1H-pyrrolo[2,3-f]isoquinoline-3-carbonyl)amino]propyl]carbamate?

The IUPAC name of tert-butyl N-[(2R)-3-phenyl-2-[(2-phenyl-1H-pyrrolo[2,3-f]isoquinoline-3-carbonyl)amino]propyl]carbamate (CID 68707420) is tert-butyl N-[(2R)-3-phenyl-2-[(2-phenyl-1H-pyrrolo[2,3-f]isoquinoline-3-carbonyl)amino]propyl]carbamate.

What is the SMILES notation for tert-butyl N-[(2R)-3-phenyl-2-[(2-phenyl-1H-pyrrolo[2,3-f]isoquinoline-3-carbonyl)amino]propyl]carbamate?

The canonical SMILES for tert-butyl N-[(2R)-3-phenyl-2-[(2-phenyl-1H-pyrrolo[2,3-f]isoquinoline-3-carbonyl)amino]propyl]carbamate is CC(C)(C)OC(=O)NC[C@@H](Cc1ccccc1)NC(=O)c1c(-c2ccccc2)[nH]c2c1ccc1cnccc12.

What is the InChIKey of tert-butyl N-[(2R)-3-phenyl-2-[(2-phenyl-1H-pyrrolo[2,3-f]isoquinoline-3-carbonyl)amino]propyl]carbamate?

The InChIKey is FDEPFXBRKVYYMC-XMMPIXPASA-N. The full InChI is InChI=1S/C32H32N4O3/c1-32(2,3)39-31(38)34-20-24(18-21-10-6-4-7-11-21)35-30(37)27-26-15-14-23-19-33-17-16-25(23)29(26)36-28(27)22-12-8-5-9-13-22/h4-17,19,24,36H,18,20H2,1-3H3,(H,34,38)(H,35,37)/t24-/m1/s1.

What are the key properties of tert-butyl N-[(2R)-3-phenyl-2-[(2-phenyl-1H-pyrrolo[2,3-f]isoquinoline-3-carbonyl)amino]propyl]carbamate?

tert-butyl N-[(2R)-3-phenyl-2-[(2-phenyl-1H-pyrrolo[2,3-f]isoquinoline-3-carbonyl)amino]propyl]carbamate has a molecular weight of 520.63 g/mol, XLogP of 6.25, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2R)-3-phenyl-2-[(2-phenyl-1H-pyrrolo[2,3-f]isoquinoline-3-carbonyl)amino]propyl]carbamate is sourced from PubChem (CID 68707420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).