[(3R,5S)-5-[[(4S)-1-(ethylamino)-2,2-difluoro-3-hydroxy-1-oxoheptan-4-yl]carbamoyl]-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]pyrrolidin-3-yl] formate;1,2,3,4-tetrahydroisoquinoline

C39H56F2N8O8 — CID 91307162

About [(3R,5S)-5-[[(4S)-1-(ethylamino)-2,2-difluoro-3-hydroxy-1-oxoheptan-4-yl]carbamoyl]-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]pyrrolidin-3-yl] formate;1,2,3,4-tetrahydroisoquinoline

[(3R,5S)-5-[[(4S)-1-(ethylamino)-2,2-difluoro-3-hydroxy-1-oxoheptan-4-yl]carbamoyl]-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]pyrrolidin-3-yl] formate;1,2,3,4-tetrahydroisoquinoline (PubChem CID 91307162) has the molecular formula C39H56F2N8O8 and a molecular weight of 802.92 g/mol. Its IUPAC name is [(3R,5S)-5-[[(4S)-1-(ethylamino)-2,2-difluoro-3-hydroxy-1-oxoheptan-4-yl]carbamoyl]-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]pyrrolidin-3-yl] formate;1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

• Compound Name: [(3R,5S)-5-[[(4S)-1-(ethylamino)-2,2-difluoro-3-hydroxy-1-oxoheptan-4-yl]carbamoyl]-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]pyrrolidin-3-yl] formate;1,2,3,4-tetrahydroisoquinoline
• PubChem CID: 91307162
• Molecular Formula: C39H56F2N8O8
• Molecular Weight: 802.92 g/mol
• Exact Mass: 802.42
• IUPAC Name: [(3R,5S)-5-[[(4S)-1-(ethylamino)-2,2-difluoro-3-hydroxy-1-oxoheptan-4-yl]carbamoyl]-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]pyrrolidin-3-yl] formate;1,2,3,4-tetrahydroisoquinoline
• 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)NCC.c1ccc2c(c1)CCNC2
• InChI: InChI=1S/C30H45F2N7O8.C9H11N/c1-7-9-19(24(41)30(31,32)29(46)34-8-2)36-26(43)21-12-18(47-15-40)14-39(21)28(45)23(17(5)6)38-27(44)22(16(3)4)37-25(42)20-13-33-10-11-35-20;1-2-4-9-7-10-6-5-8(9)3-1/h10-11,13,15-19,21-24,41H,7-9,12,14H2,1-6H3,(H,34,46)(H,36,43)(H,37,42)(H,38,44);1-4,10H,5-7H2/t18-,19+,21+,22+,23+,24?;/m1./s1
• InChIKey: LBZMHINBWPQTLX-UCQKBAPBSA-N
• XLogP: 1.26
• TPSA: 221.05 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	802.92
LogP ≤ 5	1.26
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-5-[[(4S)-1-(ethylamino)-2,2-difluoro-3-hydroxy-1-oxoheptan-4-yl]carbamoyl]-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]pyrrolidin-3-yl] formate;1,2,3,4-tetrahydroisoquinoline?

The IUPAC name of [(3R,5S)-5-[[(4S)-1-(ethylamino)-2,2-difluoro-3-hydroxy-1-oxoheptan-4-yl]carbamoyl]-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]pyrrolidin-3-yl] formate;1,2,3,4-tetrahydroisoquinoline (CID 91307162) is [(3R,5S)-5-[[(4S)-1-(ethylamino)-2,2-difluoro-3-hydroxy-1-oxoheptan-4-yl]carbamoyl]-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]pyrrolidin-3-yl] formate;1,2,3,4-tetrahydroisoquinoline.

What is the SMILES notation for [(3R,5S)-5-[[(4S)-1-(ethylamino)-2,2-difluoro-3-hydroxy-1-oxoheptan-4-yl]carbamoyl]-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]pyrrolidin-3-yl] formate;1,2,3,4-tetrahydroisoquinoline?

The canonical SMILES for [(3R,5S)-5-[[(4S)-1-(ethylamino)-2,2-difluoro-3-hydroxy-1-oxoheptan-4-yl]carbamoyl]-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]pyrrolidin-3-yl] formate;1,2,3,4-tetrahydroisoquinoline 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)NCC.c1ccc2c(c1)CCNC2.

What is the InChIKey of [(3R,5S)-5-[[(4S)-1-(ethylamino)-2,2-difluoro-3-hydroxy-1-oxoheptan-4-yl]carbamoyl]-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]pyrrolidin-3-yl] formate;1,2,3,4-tetrahydroisoquinoline?

The InChIKey is LBZMHINBWPQTLX-UCQKBAPBSA-N. The full InChI is InChI=1S/C30H45F2N7O8.C9H11N/c1-7-9-19(24(41)30(31,32)29(46)34-8-2)36-26(43)21-12-18(47-15-40)14-39(21)28(45)23(17(5)6)38-27(44)22(16(3)4)37-25(42)20-13-33-10-11-35-20;1-2-4-9-7-10-6-5-8(9)3-1/h10-11,13,15-19,21-24,41H,7-9,12,14H2,1-6H3,(H,34,46)(H,36,43)(H,37,42)(H,38,44);1-4,10H,5-7H2/t18-,19+,21+,22+,23+,24?;/m1./s1.

What are the key properties of [(3R,5S)-5-[[(4S)-1-(ethylamino)-2,2-difluoro-3-hydroxy-1-oxoheptan-4-yl]carbamoyl]-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]pyrrolidin-3-yl] formate;1,2,3,4-tetrahydroisoquinoline?

[(3R,5S)-5-[[(4S)-1-(ethylamino)-2,2-difluoro-3-hydroxy-1-oxoheptan-4-yl]carbamoyl]-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]pyrrolidin-3-yl] formate;1,2,3,4-tetrahydroisoquinoline has a molecular weight of 802.92 g/mol, XLogP of 1.26, 17 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,5S)-5-[[(4S)-1-(ethylamino)-2,2-difluoro-3-hydroxy-1-oxoheptan-4-yl]carbamoyl]-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]pyrrolidin-3-yl] formate;1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 91307162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).