tert-butyl (6aS)-4-benzoyl-1-[(2S)-2-[(4-tert-butylbenzoyl)amino]-4-methylpentanoyl]-6-hydroxy-3a,5,6,6a-tetrahydro-3H-pyrrolo[3,2-c]pyrazole-2-carboxylate

C34H46N4O6 — CID 68961238

About tert-butyl (6aS)-4-benzoyl-1-[(2S)-2-[(4-tert-butylbenzoyl)amino]-4-methylpentanoyl]-6-hydroxy-3a,5,6,6a-tetrahydro-3H-pyrrolo[3,2-c]pyrazole-2-carboxylate

tert-butyl (6aS)-4-benzoyl-1-[(2S)-2-[(4-tert-butylbenzoyl)amino]-4-methylpentanoyl]-6-hydroxy-3a,5,6,6a-tetrahydro-3H-pyrrolo[3,2-c]pyrazole-2-carboxylate (PubChem CID 68961238) has the molecular formula C34H46N4O6 and a molecular weight of 606.76 g/mol. Its IUPAC name is tert-butyl (6aS)-4-benzoyl-1-[(2S)-2-[(4-tert-butylbenzoyl)amino]-4-methylpentanoyl]-6-hydroxy-3a,5,6,6a-tetrahydro-3H-pyrrolo[3,2-c]pyrazole-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (6aS)-4-benzoyl-1-[(2S)-2-[(4-tert-butylbenzoyl)amino]-4-methylpentanoyl]-6-hydroxy-3a,5,6,6a-tetrahydro-3H-pyrrolo[3,2-c]pyrazole-2-carboxylate
• PubChem CID: 68961238
• Molecular Formula: C34H46N4O6
• Molecular Weight: 606.76 g/mol
• Exact Mass: 606.34
• IUPAC Name: tert-butyl (6aS)-4-benzoyl-1-[(2S)-2-[(4-tert-butylbenzoyl)amino]-4-methylpentanoyl]-6-hydroxy-3a,5,6,6a-tetrahydro-3H-pyrrolo[3,2-c]pyrazole-2-carboxylate
• SMILES: CC(C)C[C@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)N1[C@@H]2C(O)CN(C(=O)c3ccccc3)C2CN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C34H46N4O6/c1-21(2)18-25(35-29(40)22-14-16-24(17-15-22)33(3,4)5)31(42)38-28-26(19-37(38)32(43)44-34(6,7)8)36(20-27(28)39)30(41)23-12-10-9-11-13-23/h9-17,21,25-28,39H,18-20H2,1-8H3,(H,35,40)/t25-,26?,27?,28-/m0/s1
• InChIKey: CBILGTIQKRFDRX-PDSTXASQSA-N
• XLogP: 4.38
• TPSA: 119.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.76
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl (6aS)-4-benzoyl-1-[(2S)-2-[(4-tert-butylbenzoyl)amino]-4-methylpentanoyl]-6-hydroxy-3a,5,6,6a-tetrahydro-3H-pyrrolo[3,2-c]pyrazole-2-carboxylate?

The IUPAC name of tert-butyl (6aS)-4-benzoyl-1-[(2S)-2-[(4-tert-butylbenzoyl)amino]-4-methylpentanoyl]-6-hydroxy-3a,5,6,6a-tetrahydro-3H-pyrrolo[3,2-c]pyrazole-2-carboxylate (CID 68961238) is tert-butyl (6aS)-4-benzoyl-1-[(2S)-2-[(4-tert-butylbenzoyl)amino]-4-methylpentanoyl]-6-hydroxy-3a,5,6,6a-tetrahydro-3H-pyrrolo[3,2-c]pyrazole-2-carboxylate.

What is the SMILES notation for tert-butyl (6aS)-4-benzoyl-1-[(2S)-2-[(4-tert-butylbenzoyl)amino]-4-methylpentanoyl]-6-hydroxy-3a,5,6,6a-tetrahydro-3H-pyrrolo[3,2-c]pyrazole-2-carboxylate?

The canonical SMILES for tert-butyl (6aS)-4-benzoyl-1-[(2S)-2-[(4-tert-butylbenzoyl)amino]-4-methylpentanoyl]-6-hydroxy-3a,5,6,6a-tetrahydro-3H-pyrrolo[3,2-c]pyrazole-2-carboxylate is CC(C)C[C@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)N1[C@@H]2C(O)CN(C(=O)c3ccccc3)C2CN1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (6aS)-4-benzoyl-1-[(2S)-2-[(4-tert-butylbenzoyl)amino]-4-methylpentanoyl]-6-hydroxy-3a,5,6,6a-tetrahydro-3H-pyrrolo[3,2-c]pyrazole-2-carboxylate?

The InChIKey is CBILGTIQKRFDRX-PDSTXASQSA-N. The full InChI is InChI=1S/C34H46N4O6/c1-21(2)18-25(35-29(40)22-14-16-24(17-15-22)33(3,4)5)31(42)38-28-26(19-37(38)32(43)44-34(6,7)8)36(20-27(28)39)30(41)23-12-10-9-11-13-23/h9-17,21,25-28,39H,18-20H2,1-8H3,(H,35,40)/t25-,26?,27?,28-/m0/s1.

What are the key properties of tert-butyl (6aS)-4-benzoyl-1-[(2S)-2-[(4-tert-butylbenzoyl)amino]-4-methylpentanoyl]-6-hydroxy-3a,5,6,6a-tetrahydro-3H-pyrrolo[3,2-c]pyrazole-2-carboxylate?

tert-butyl (6aS)-4-benzoyl-1-[(2S)-2-[(4-tert-butylbenzoyl)amino]-4-methylpentanoyl]-6-hydroxy-3a,5,6,6a-tetrahydro-3H-pyrrolo[3,2-c]pyrazole-2-carboxylate has a molecular weight of 606.76 g/mol, XLogP of 4.38, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (6aS)-4-benzoyl-1-[(2S)-2-[(4-tert-butylbenzoyl)amino]-4-methylpentanoyl]-6-hydroxy-3a,5,6,6a-tetrahydro-3H-pyrrolo[3,2-c]pyrazole-2-carboxylate is sourced from PubChem (CID 68961238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).