[(3R,5S)-5-[[(4S)-2,3-dioxoheptan-4-yl]carbamoyl]-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate

C37H49N7O8 — CID 58821571

About [(3R,5S)-5-[[(4S)-2,3-dioxoheptan-4-yl]carbamoyl]-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate

[(3R,5S)-5-[[(4S)-2,3-dioxoheptan-4-yl]carbamoyl]-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 58821571) has the molecular formula C37H49N7O8 and a molecular weight of 719.84 g/mol. Its IUPAC name is [(3R,5S)-5-[[(4S)-2,3-dioxoheptan-4-yl]carbamoyl]-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

• Compound Name: [(3R,5S)-5-[[(4S)-2,3-dioxoheptan-4-yl]carbamoyl]-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate
• PubChem CID: 58821571
• Molecular Formula: C37H49N7O8
• Molecular Weight: 719.84 g/mol
• Exact Mass: 719.36
• IUPAC Name: [(3R,5S)-5-[[(4S)-2,3-dioxoheptan-4-yl]carbamoyl]-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate
• SMILES: CCC[C@H](NC(=O)[C@@H]1C[C@@H](OC(=O)N2CCc3ccccc3C2)CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C(C)C)C(C)C)C(=O)C(C)=O
• InChI: InChI=1S/C37H49N7O8/c1-7-10-27(32(46)23(6)45)40-34(48)29-17-26(52-37(51)43-16-13-24-11-8-9-12-25(24)19-43)20-44(29)36(50)31(22(4)5)42-35(49)30(21(2)3)41-33(47)28-18-38-14-15-39-28/h8-9,11-12,14-15,18,21-22,26-27,29-31H,7,10,13,16-17,19-20H2,1-6H3,(H,40,48)(H,41,47)(H,42,49)/t26-,27+,29+,30+,31+/m1/s1
• InChIKey: RHSQTZBGEORAGM-ZDHFQYEKSA-N
• XLogP: 1.98
• TPSA: 197.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	719.84
LogP ≤ 5	1.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-5-[[(4S)-2,3-dioxoheptan-4-yl]carbamoyl]-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate?

The IUPAC name of [(3R,5S)-5-[[(4S)-2,3-dioxoheptan-4-yl]carbamoyl]-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 58821571) is [(3R,5S)-5-[[(4S)-2,3-dioxoheptan-4-yl]carbamoyl]-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate.

What is the SMILES notation for [(3R,5S)-5-[[(4S)-2,3-dioxoheptan-4-yl]carbamoyl]-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate?

The canonical SMILES for [(3R,5S)-5-[[(4S)-2,3-dioxoheptan-4-yl]carbamoyl]-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate is CCC[C@H](NC(=O)[C@@H]1C[C@@H](OC(=O)N2CCc3ccccc3C2)CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C(C)C)C(C)C)C(=O)C(C)=O.

What is the InChIKey of [(3R,5S)-5-[[(4S)-2,3-dioxoheptan-4-yl]carbamoyl]-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate?

The InChIKey is RHSQTZBGEORAGM-ZDHFQYEKSA-N. The full InChI is InChI=1S/C37H49N7O8/c1-7-10-27(32(46)23(6)45)40-34(48)29-17-26(52-37(51)43-16-13-24-11-8-9-12-25(24)19-43)20-44(29)36(50)31(22(4)5)42-35(49)30(21(2)3)41-33(47)28-18-38-14-15-39-28/h8-9,11-12,14-15,18,21-22,26-27,29-31H,7,10,13,16-17,19-20H2,1-6H3,(H,40,48)(H,41,47)(H,42,49)/t26-,27+,29+,30+,31+/m1/s1.

What are the key properties of [(3R,5S)-5-[[(4S)-2,3-dioxoheptan-4-yl]carbamoyl]-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate?

[(3R,5S)-5-[[(4S)-2,3-dioxoheptan-4-yl]carbamoyl]-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 719.84 g/mol, XLogP of 1.98, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,5S)-5-[[(4S)-2,3-dioxoheptan-4-yl]carbamoyl]-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 58821571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).