[(3R,5S)-5-[(3R)-5,5-difluoro-4,6-dioxo-6-[[(1S)-1-phenylethyl]amino]-3-propylhexanoyl]-1-[(2S)-3-methyl-2-[[(2S)-4-oxo-2-propan-2-yl-4-pyrazin-2-ylbutanoyl]amino]butanoyl]pyrrolidin-3-yl] formate

C38H49F2N5O8 — CID 158239010

About [(3R,5S)-5-[(3R)-5,5-difluoro-4,6-dioxo-6-[[(1S)-1-phenylethyl]amino]-3-propylhexanoyl]-1-[(2S)-3-methyl-2-[[(2S)-4-oxo-2-propan-2-yl-4-pyrazin-2-ylbutanoyl]amino]butanoyl]pyrrolidin-3-yl] formate

[(3R,5S)-5-[(3R)-5,5-difluoro-4,6-dioxo-6-[[(1S)-1-phenylethyl]amino]-3-propylhexanoyl]-1-[(2S)-3-methyl-2-[[(2S)-4-oxo-2-propan-2-yl-4-pyrazin-2-ylbutanoyl]amino]butanoyl]pyrrolidin-3-yl] formate (PubChem CID 158239010) has the molecular formula C38H49F2N5O8 and a molecular weight of 741.83 g/mol. Its IUPAC name is [(3R,5S)-5-[(3R)-5,5-difluoro-4,6-dioxo-6-[[(1S)-1-phenylethyl]amino]-3-propylhexanoyl]-1-[(2S)-3-methyl-2-[[(2S)-4-oxo-2-propan-2-yl-4-pyrazin-2-ylbutanoyl]amino]butanoyl]pyrrolidin-3-yl] formate.

Molecular Properties

• Compound Name: [(3R,5S)-5-[(3R)-5,5-difluoro-4,6-dioxo-6-[[(1S)-1-phenylethyl]amino]-3-propylhexanoyl]-1-[(2S)-3-methyl-2-[[(2S)-4-oxo-2-propan-2-yl-4-pyrazin-2-ylbutanoyl]amino]butanoyl]pyrrolidin-3-yl] formate
• PubChem CID: 158239010
• Molecular Formula: C38H49F2N5O8
• Molecular Weight: 741.83 g/mol
• Exact Mass: 741.35
• IUPAC Name: [(3R,5S)-5-[(3R)-5,5-difluoro-4,6-dioxo-6-[[(1S)-1-phenylethyl]amino]-3-propylhexanoyl]-1-[(2S)-3-methyl-2-[[(2S)-4-oxo-2-propan-2-yl-4-pyrazin-2-ylbutanoyl]amino]butanoyl]pyrrolidin-3-yl] formate
• SMILES: CCC[C@H](CC(=O)[C@@H]1C[C@@H](OC=O)CN1C(=O)[C@@H](NC(=O)C(CC(=O)c1cnccn1)C(C)C)C(C)C)C(=O)C(F)(F)C(=O)N[C@@H](C)c1ccccc1
• InChI: InChI=1S/C38H49F2N5O8/c1-7-11-26(34(49)38(39,40)37(52)43-24(6)25-12-9-8-10-13-25)16-32(48)30-17-27(53-21-46)20-45(30)36(51)33(23(4)5)44-35(50)28(22(2)3)18-31(47)29-19-41-14-15-42-29/h8-10,12-15,19,21-24,26-28,30,33H,7,11,16-18,20H2,1-6H3,(H,43,52)(H,44,50)/t24-,26+,27+,28?,30-,33-/m0/s1
• InChIKey: AWXIYVUPJRRTEV-GAGMKLBLSA-N
• XLogP: 4.06
• TPSA: 181.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	741.83
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-5-[(3R)-5,5-difluoro-4,6-dioxo-6-[[(1S)-1-phenylethyl]amino]-3-propylhexanoyl]-1-[(2S)-3-methyl-2-[[(2S)-4-oxo-2-propan-2-yl-4-pyrazin-2-ylbutanoyl]amino]butanoyl]pyrrolidin-3-yl] formate?

The IUPAC name of [(3R,5S)-5-[(3R)-5,5-difluoro-4,6-dioxo-6-[[(1S)-1-phenylethyl]amino]-3-propylhexanoyl]-1-[(2S)-3-methyl-2-[[(2S)-4-oxo-2-propan-2-yl-4-pyrazin-2-ylbutanoyl]amino]butanoyl]pyrrolidin-3-yl] formate (CID 158239010) is [(3R,5S)-5-[(3R)-5,5-difluoro-4,6-dioxo-6-[[(1S)-1-phenylethyl]amino]-3-propylhexanoyl]-1-[(2S)-3-methyl-2-[[(2S)-4-oxo-2-propan-2-yl-4-pyrazin-2-ylbutanoyl]amino]butanoyl]pyrrolidin-3-yl] formate.

What is the SMILES notation for [(3R,5S)-5-[(3R)-5,5-difluoro-4,6-dioxo-6-[[(1S)-1-phenylethyl]amino]-3-propylhexanoyl]-1-[(2S)-3-methyl-2-[[(2S)-4-oxo-2-propan-2-yl-4-pyrazin-2-ylbutanoyl]amino]butanoyl]pyrrolidin-3-yl] formate?

The canonical SMILES for [(3R,5S)-5-[(3R)-5,5-difluoro-4,6-dioxo-6-[[(1S)-1-phenylethyl]amino]-3-propylhexanoyl]-1-[(2S)-3-methyl-2-[[(2S)-4-oxo-2-propan-2-yl-4-pyrazin-2-ylbutanoyl]amino]butanoyl]pyrrolidin-3-yl] formate is CCC[C@H](CC(=O)[C@@H]1C[C@@H](OC=O)CN1C(=O)[C@@H](NC(=O)C(CC(=O)c1cnccn1)C(C)C)C(C)C)C(=O)C(F)(F)C(=O)N[C@@H](C)c1ccccc1.

What is the InChIKey of [(3R,5S)-5-[(3R)-5,5-difluoro-4,6-dioxo-6-[[(1S)-1-phenylethyl]amino]-3-propylhexanoyl]-1-[(2S)-3-methyl-2-[[(2S)-4-oxo-2-propan-2-yl-4-pyrazin-2-ylbutanoyl]amino]butanoyl]pyrrolidin-3-yl] formate?

The InChIKey is AWXIYVUPJRRTEV-GAGMKLBLSA-N. The full InChI is InChI=1S/C38H49F2N5O8/c1-7-11-26(34(49)38(39,40)37(52)43-24(6)25-12-9-8-10-13-25)16-32(48)30-17-27(53-21-46)20-45(30)36(51)33(23(4)5)44-35(50)28(22(2)3)18-31(47)29-19-41-14-15-42-29/h8-10,12-15,19,21-24,26-28,30,33H,7,11,16-18,20H2,1-6H3,(H,43,52)(H,44,50)/t24-,26+,27+,28?,30-,33-/m0/s1.

What are the key properties of [(3R,5S)-5-[(3R)-5,5-difluoro-4,6-dioxo-6-[[(1S)-1-phenylethyl]amino]-3-propylhexanoyl]-1-[(2S)-3-methyl-2-[[(2S)-4-oxo-2-propan-2-yl-4-pyrazin-2-ylbutanoyl]amino]butanoyl]pyrrolidin-3-yl] formate?

[(3R,5S)-5-[(3R)-5,5-difluoro-4,6-dioxo-6-[[(1S)-1-phenylethyl]amino]-3-propylhexanoyl]-1-[(2S)-3-methyl-2-[[(2S)-4-oxo-2-propan-2-yl-4-pyrazin-2-ylbutanoyl]amino]butanoyl]pyrrolidin-3-yl] formate has a molecular weight of 741.83 g/mol, XLogP of 4.06, 20 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,5S)-5-[(3R)-5,5-difluoro-4,6-dioxo-6-[[(1S)-1-phenylethyl]amino]-3-propylhexanoyl]-1-[(2S)-3-methyl-2-[[(2S)-4-oxo-2-propan-2-yl-4-pyrazin-2-ylbutanoyl]amino]butanoyl]pyrrolidin-3-yl] formate is sourced from PubChem (CID 158239010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).