[(3R,5S)-5-[[(4S)-2,2-difluoro-1-[[(1S)-1-naphthalen-2-ylethyl]amino]-1,3-dioxoheptan-4-yl]carbamoyl]-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]pyrrolidin-3-yl] formate

C40H49F2N7O8 — CID 88581110

About [(3R,5S)-5-[[(4S)-2,2-difluoro-1-[[(1S)-1-naphthalen-2-ylethyl]amino]-1,3-dioxoheptan-4-yl]carbamoyl]-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]pyrrolidin-3-yl] formate

[(3R,5S)-5-[[(4S)-2,2-difluoro-1-[[(1S)-1-naphthalen-2-ylethyl]amino]-1,3-dioxoheptan-4-yl]carbamoyl]-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]pyrrolidin-3-yl] formate (PubChem CID 88581110) has the molecular formula C40H49F2N7O8 and a molecular weight of 793.87 g/mol. Its IUPAC name is [(3R,5S)-5-[[(4S)-2,2-difluoro-1-[[(1S)-1-naphthalen-2-ylethyl]amino]-1,3-dioxoheptan-4-yl]carbamoyl]-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]pyrrolidin-3-yl] formate.

Molecular Properties

• Compound Name: [(3R,5S)-5-[[(4S)-2,2-difluoro-1-[[(1S)-1-naphthalen-2-ylethyl]amino]-1,3-dioxoheptan-4-yl]carbamoyl]-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]pyrrolidin-3-yl] formate
• PubChem CID: 88581110
• Molecular Formula: C40H49F2N7O8
• Molecular Weight: 793.87 g/mol
• Exact Mass: 793.36
• IUPAC Name: [(3R,5S)-5-[[(4S)-2,2-difluoro-1-[[(1S)-1-naphthalen-2-ylethyl]amino]-1,3-dioxoheptan-4-yl]carbamoyl]-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]pyrrolidin-3-yl] formate
• SMILES: CCC[C@H](NC(=O)[C@@H]1C[C@@H](OC=O)CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C(C)C)C(C)C)C(=O)C(F)(F)C(=O)N[C@@H](C)c1ccc2ccccc2c1
• InChI: InChI=1S/C40H49F2N7O8/c1-7-10-29(34(51)40(41,42)39(56)45-24(6)26-14-13-25-11-8-9-12-27(25)17-26)46-36(53)31-18-28(57-21-50)20-49(31)38(55)33(23(4)5)48-37(54)32(22(2)3)47-35(52)30-19-43-15-16-44-30/h8-9,11-17,19,21-24,28-29,31-33H,7,10,18,20H2,1-6H3,(H,45,56)(H,46,53)(H,47,52)(H,48,54)/t24-,28+,29-,31-,32-,33-/m0/s1
• InChIKey: VRBWXPJSYFAGCO-DLFVYJCBSA-N
• XLogP: 3.03
• TPSA: 205.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	793.87
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	4
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-[[(4S)-2,2-difluoro-1-[[(1S)-1-naphthalen-2-ylethyl]amino]-1,3-dioxoheptan-4-yl]carbamoyl]-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]pyrrolidin-3-yl] formate?

The IUPAC name of [(3R,5S)-5-[[(4S)-2,2-difluoro-1-[[(1S)-1-naphthalen-2-ylethyl]amino]-1,3-dioxoheptan-4-yl]carbamoyl]-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]pyrrolidin-3-yl] formate (CID 88581110) is [(3R,5S)-5-[[(4S)-2,2-difluoro-1-[[(1S)-1-naphthalen-2-ylethyl]amino]-1,3-dioxoheptan-4-yl]carbamoyl]-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]pyrrolidin-3-yl] formate.

What is the SMILES notation for [(3R,5S)-5-[[(4S)-2,2-difluoro-1-[[(1S)-1-naphthalen-2-ylethyl]amino]-1,3-dioxoheptan-4-yl]carbamoyl]-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]pyrrolidin-3-yl] formate?

The canonical SMILES for [(3R,5S)-5-[[(4S)-2,2-difluoro-1-[[(1S)-1-naphthalen-2-ylethyl]amino]-1,3-dioxoheptan-4-yl]carbamoyl]-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]pyrrolidin-3-yl] formate is CCC[C@H](NC(=O)[C@@H]1C[C@@H](OC=O)CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C(C)C)C(C)C)C(=O)C(F)(F)C(=O)N[C@@H](C)c1ccc2ccccc2c1.

What is the InChIKey of [(3R,5S)-5-[[(4S)-2,2-difluoro-1-[[(1S)-1-naphthalen-2-ylethyl]amino]-1,3-dioxoheptan-4-yl]carbamoyl]-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]pyrrolidin-3-yl] formate?

The InChIKey is VRBWXPJSYFAGCO-DLFVYJCBSA-N. The full InChI is InChI=1S/C40H49F2N7O8/c1-7-10-29(34(51)40(41,42)39(56)45-24(6)26-14-13-25-11-8-9-12-27(25)17-26)46-36(53)31-18-28(57-21-50)20-49(31)38(55)33(23(4)5)48-37(54)32(22(2)3)47-35(52)30-19-43-15-16-44-30/h8-9,11-17,19,21-24,28-29,31-33H,7,10,18,20H2,1-6H3,(H,45,56)(H,46,53)(H,47,52)(H,48,54)/t24-,28+,29-,31-,32-,33-/m0/s1.

What are the key properties of [(3R,5S)-5-[[(4S)-2,2-difluoro-1-[[(1S)-1-naphthalen-2-ylethyl]amino]-1,3-dioxoheptan-4-yl]carbamoyl]-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]pyrrolidin-3-yl] formate?

[(3R,5S)-5-[[(4S)-2,2-difluoro-1-[[(1S)-1-naphthalen-2-ylethyl]amino]-1,3-dioxoheptan-4-yl]carbamoyl]-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]pyrrolidin-3-yl] formate has a molecular weight of 793.87 g/mol, XLogP of 3.03, 18 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,5S)-5-[[(4S)-2,2-difluoro-1-[[(1S)-1-naphthalen-2-ylethyl]amino]-1,3-dioxoheptan-4-yl]carbamoyl]-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]pyrrolidin-3-yl] formate is sourced from PubChem (CID 88581110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).