[(2S)-1-[[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-[[(3R,4S)-1-tert-butyl-4-(pentylcarbamoyl)pyrrolidin-3-yl]methyl]amino]-1-oxopropan-2-yl] acetate

C42H57F2N5O5 — CID 154465389

About [(2S)-1-[[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-[[(3R,4S)-1-tert-butyl-4-(pentylcarbamoyl)pyrrolidin-3-yl]methyl]amino]-1-oxopropan-2-yl] acetate

[(2S)-1-[[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-[[(3R,4S)-1-tert-butyl-4-(pentylcarbamoyl)pyrrolidin-3-yl]methyl]amino]-1-oxopropan-2-yl] acetate (PubChem CID 154465389) has the molecular formula C42H57F2N5O5 and a molecular weight of 749.94 g/mol. Its IUPAC name is [(2S)-1-[[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-[[(3R,4S)-1-tert-butyl-4-(pentylcarbamoyl)pyrrolidin-3-yl]methyl]amino]-1-oxopropan-2-yl] acetate.

Molecular Properties

• Compound Name: [(2S)-1-[[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-[[(3R,4S)-1-tert-butyl-4-(pentylcarbamoyl)pyrrolidin-3-yl]methyl]amino]-1-oxopropan-2-yl] acetate
• PubChem CID: 154465389
• Molecular Formula: C42H57F2N5O5
• Molecular Weight: 749.94 g/mol
• Exact Mass: 749.43
• IUPAC Name: [(2S)-1-[[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-[[(3R,4S)-1-tert-butyl-4-(pentylcarbamoyl)pyrrolidin-3-yl]methyl]amino]-1-oxopropan-2-yl] acetate
• SMILES: CCCCCNC(=O)[C@@H]1CN(C(C)(C)C)C[C@@H]1CN(C(=O)[C@H](C)OC(C)=O)[C@@H](c1nc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C1CCOCC1
• InChI: InChI=1S/C42H57F2N5O5/c1-7-8-12-19-45-40(51)35-26-48(42(4,5)6)24-32(35)25-49(41(52)28(2)54-29(3)50)38(31-17-20-53-21-18-31)39-46-37(34-22-33(43)15-16-36(34)44)27-47(39)23-30-13-10-9-11-14-30/h9-11,13-16,22,27-28,31-32,35,38H,7-8,12,17-21,23-26H2,1-6H3,(H,45,51)/t28-,32+,35+,38+/m0/s1
• InChIKey: UQJWURQOGHVHKR-CEYCRNCOSA-N
• XLogP: 6.78
• TPSA: 106.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.94
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-[[(3R,4S)-1-tert-butyl-4-(pentylcarbamoyl)pyrrolidin-3-yl]methyl]amino]-1-oxopropan-2-yl] acetate?

The IUPAC name of [(2S)-1-[[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-[[(3R,4S)-1-tert-butyl-4-(pentylcarbamoyl)pyrrolidin-3-yl]methyl]amino]-1-oxopropan-2-yl] acetate (CID 154465389) is [(2S)-1-[[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-[[(3R,4S)-1-tert-butyl-4-(pentylcarbamoyl)pyrrolidin-3-yl]methyl]amino]-1-oxopropan-2-yl] acetate.

What is the SMILES notation for [(2S)-1-[[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-[[(3R,4S)-1-tert-butyl-4-(pentylcarbamoyl)pyrrolidin-3-yl]methyl]amino]-1-oxopropan-2-yl] acetate?

The canonical SMILES for [(2S)-1-[[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-[[(3R,4S)-1-tert-butyl-4-(pentylcarbamoyl)pyrrolidin-3-yl]methyl]amino]-1-oxopropan-2-yl] acetate is CCCCCNC(=O)[C@@H]1CN(C(C)(C)C)C[C@@H]1CN(C(=O)[C@H](C)OC(C)=O)[C@@H](c1nc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C1CCOCC1.

What is the InChIKey of [(2S)-1-[[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-[[(3R,4S)-1-tert-butyl-4-(pentylcarbamoyl)pyrrolidin-3-yl]methyl]amino]-1-oxopropan-2-yl] acetate?

The InChIKey is UQJWURQOGHVHKR-CEYCRNCOSA-N. The full InChI is InChI=1S/C42H57F2N5O5/c1-7-8-12-19-45-40(51)35-26-48(42(4,5)6)24-32(35)25-49(41(52)28(2)54-29(3)50)38(31-17-20-53-21-18-31)39-46-37(34-22-33(43)15-16-36(34)44)27-47(39)23-30-13-10-9-11-14-30/h9-11,13-16,22,27-28,31-32,35,38H,7-8,12,17-21,23-26H2,1-6H3,(H,45,51)/t28-,32+,35+,38+/m0/s1.

What are the key properties of [(2S)-1-[[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-[[(3R,4S)-1-tert-butyl-4-(pentylcarbamoyl)pyrrolidin-3-yl]methyl]amino]-1-oxopropan-2-yl] acetate?

[(2S)-1-[[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-[[(3R,4S)-1-tert-butyl-4-(pentylcarbamoyl)pyrrolidin-3-yl]methyl]amino]-1-oxopropan-2-yl] acetate has a molecular weight of 749.94 g/mol, XLogP of 6.78, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-[[(3R,4S)-1-tert-butyl-4-(pentylcarbamoyl)pyrrolidin-3-yl]methyl]amino]-1-oxopropan-2-yl] acetate is sourced from PubChem (CID 154465389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).