[(3R,5S)-1-[(2S)-2-(cyclopropylmethylamino)-3,3-dimethylbutanoyl]-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate

C34H47N5O7S — CID 58632148

About [(3R,5S)-1-[(2S)-2-(cyclopropylmethylamino)-3,3-dimethylbutanoyl]-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate

[(3R,5S)-1-[(2S)-2-(cyclopropylmethylamino)-3,3-dimethylbutanoyl]-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 58632148) has the molecular formula C34H47N5O7S and a molecular weight of 669.85 g/mol. Its IUPAC name is [(3R,5S)-1-[(2S)-2-(cyclopropylmethylamino)-3,3-dimethylbutanoyl]-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

• Compound Name: [(3R,5S)-1-[(2S)-2-(cyclopropylmethylamino)-3,3-dimethylbutanoyl]-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate
• PubChem CID: 58632148
• Molecular Formula: C34H47N5O7S
• Molecular Weight: 669.85 g/mol
• Exact Mass: 669.32
• IUPAC Name: [(3R,5S)-1-[(2S)-2-(cyclopropylmethylamino)-3,3-dimethylbutanoyl]-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate
• SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](OC(=O)N2CCc3ccccc3C2)CN1C(=O)[C@@H](NCC1CC1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C34H47N5O7S/c1-5-24-17-34(24,31(42)37-47(44,45)26-12-13-26)36-29(40)27-16-25(46-32(43)38-15-14-22-8-6-7-9-23(22)19-38)20-39(27)30(41)28(33(2,3)4)35-18-21-10-11-21/h5-9,21,24-28,35H,1,10-20H2,2-4H3,(H,36,40)(H,37,42)/t24-,25-,27+,28-,34-/m1/s1
• InChIKey: AXCSGOGQQAUMGK-RTAIOQATSA-N
• XLogP: 2.23
• TPSA: 154.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	669.85
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-1-[(2S)-2-(cyclopropylmethylamino)-3,3-dimethylbutanoyl]-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate?

The IUPAC name of [(3R,5S)-1-[(2S)-2-(cyclopropylmethylamino)-3,3-dimethylbutanoyl]-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 58632148) is [(3R,5S)-1-[(2S)-2-(cyclopropylmethylamino)-3,3-dimethylbutanoyl]-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate.

What is the SMILES notation for [(3R,5S)-1-[(2S)-2-(cyclopropylmethylamino)-3,3-dimethylbutanoyl]-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate?

The canonical SMILES for [(3R,5S)-1-[(2S)-2-(cyclopropylmethylamino)-3,3-dimethylbutanoyl]-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](OC(=O)N2CCc3ccccc3C2)CN1C(=O)[C@@H](NCC1CC1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of [(3R,5S)-1-[(2S)-2-(cyclopropylmethylamino)-3,3-dimethylbutanoyl]-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate?

The InChIKey is AXCSGOGQQAUMGK-RTAIOQATSA-N. The full InChI is InChI=1S/C34H47N5O7S/c1-5-24-17-34(24,31(42)37-47(44,45)26-12-13-26)36-29(40)27-16-25(46-32(43)38-15-14-22-8-6-7-9-23(22)19-38)20-39(27)30(41)28(33(2,3)4)35-18-21-10-11-21/h5-9,21,24-28,35H,1,10-20H2,2-4H3,(H,36,40)(H,37,42)/t24-,25-,27+,28-,34-/m1/s1.

What are the key properties of [(3R,5S)-1-[(2S)-2-(cyclopropylmethylamino)-3,3-dimethylbutanoyl]-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate?

[(3R,5S)-1-[(2S)-2-(cyclopropylmethylamino)-3,3-dimethylbutanoyl]-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 669.85 g/mol, XLogP of 2.23, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,5S)-1-[(2S)-2-(cyclopropylmethylamino)-3,3-dimethylbutanoyl]-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 58632148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).