(2S,4R)-1-[(2S)-2-[3-(tert-butylcarbamoyl)anilino]-3,3-dimethylbutanoyl]-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-4-(7-iodo-4-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide

C41H53IN6O8S — CID 89043021

About (2S,4R)-1-[(2S)-2-[3-(tert-butylcarbamoyl)anilino]-3,3-dimethylbutanoyl]-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-4-(7-iodo-4-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[3-(tert-butylcarbamoyl)anilino]-3,3-dimethylbutanoyl]-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-4-(7-iodo-4-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide (PubChem CID 89043021) has the molecular formula C41H53IN6O8S and a molecular weight of 916.88 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[3-(tert-butylcarbamoyl)anilino]-3,3-dimethylbutanoyl]-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-4-(7-iodo-4-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-2-[3-(tert-butylcarbamoyl)anilino]-3,3-dimethylbutanoyl]-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-4-(7-iodo-4-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide
• PubChem CID: 89043021
• Molecular Formula: C41H53IN6O8S
• Molecular Weight: 916.88 g/mol
• Exact Mass: 916.27
• IUPAC Name: (2S,4R)-1-[(2S)-2-[3-(tert-butylcarbamoyl)anilino]-3,3-dimethylbutanoyl]-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-4-(7-iodo-4-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide
• SMILES: CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2ncc(OC)c3ccc(I)cc23)CN1C(=O)[C@@H](Nc1cccc(C(=O)NC(C)(C)C)c1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C41H53IN6O8S/c1-9-24-20-41(24,38(52)47-57(53,54)28-14-15-28)46-35(50)31-19-27(56-36-30-18-25(42)13-16-29(30)32(55-8)21-43-36)22-48(31)37(51)33(39(2,3)4)44-26-12-10-11-23(17-26)34(49)45-40(5,6)7/h10-13,16-18,21,24,27-28,31,33,44H,9,14-15,19-20,22H2,1-8H3,(H,45,49)(H,46,50)(H,47,52)/t24-,27-,31+,33-,41-/m1/s1
• InChIKey: XGLYWNMUKOZWTI-AZLBPGPHSA-N
• XLogP: 5.14
• TPSA: 185.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	916.88
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[3-(tert-butylcarbamoyl)anilino]-3,3-dimethylbutanoyl]-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-4-(7-iodo-4-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-2-[3-(tert-butylcarbamoyl)anilino]-3,3-dimethylbutanoyl]-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-4-(7-iodo-4-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide (CID 89043021) is (2S,4R)-1-[(2S)-2-[3-(tert-butylcarbamoyl)anilino]-3,3-dimethylbutanoyl]-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-4-(7-iodo-4-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2S)-2-[3-(tert-butylcarbamoyl)anilino]-3,3-dimethylbutanoyl]-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-4-(7-iodo-4-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2S)-2-[3-(tert-butylcarbamoyl)anilino]-3,3-dimethylbutanoyl]-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-4-(7-iodo-4-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide is CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2ncc(OC)c3ccc(I)cc23)CN1C(=O)[C@@H](Nc1cccc(C(=O)NC(C)(C)C)c1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of (2S,4R)-1-[(2S)-2-[3-(tert-butylcarbamoyl)anilino]-3,3-dimethylbutanoyl]-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-4-(7-iodo-4-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide?

The InChIKey is XGLYWNMUKOZWTI-AZLBPGPHSA-N. The full InChI is InChI=1S/C41H53IN6O8S/c1-9-24-20-41(24,38(52)47-57(53,54)28-14-15-28)46-35(50)31-19-27(56-36-30-18-25(42)13-16-29(30)32(55-8)21-43-36)22-48(31)37(51)33(39(2,3)4)44-26-12-10-11-23(17-26)34(49)45-40(5,6)7/h10-13,16-18,21,24,27-28,31,33,44H,9,14-15,19-20,22H2,1-8H3,(H,45,49)(H,46,50)(H,47,52)/t24-,27-,31+,33-,41-/m1/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[3-(tert-butylcarbamoyl)anilino]-3,3-dimethylbutanoyl]-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-4-(7-iodo-4-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-2-[3-(tert-butylcarbamoyl)anilino]-3,3-dimethylbutanoyl]-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-4-(7-iodo-4-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide has a molecular weight of 916.88 g/mol, XLogP of 5.14, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[3-(tert-butylcarbamoyl)anilino]-3,3-dimethylbutanoyl]-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-4-(7-iodo-4-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide is sourced from PubChem (CID 89043021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).