2,2-dimethylheptyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-methoxy-4-phenylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C37H56N4O8S — CID 59266558

About 2,2-dimethylheptyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-methoxy-4-phenylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

2,2-dimethylheptyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-methoxy-4-phenylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 59266558) has the molecular formula C37H56N4O8S and a molecular weight of 716.94 g/mol. Its IUPAC name is 2,2-dimethylheptyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-methoxy-4-phenylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: 2,2-dimethylheptyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-methoxy-4-phenylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 59266558
• Molecular Formula: C37H56N4O8S
• Molecular Weight: 716.94 g/mol
• Exact Mass: 716.38
• IUPAC Name: 2,2-dimethylheptyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-methoxy-4-phenylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@](OC)(c2ccccc2)CN1C(=O)[C@@H](NC(=O)OCC(C)(C)CCCCC)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C37H56N4O8S/c1-9-11-15-20-35(6,7)24-49-33(45)38-29(34(3,4)5)31(43)41-23-36(48-8,26-16-13-12-14-17-26)22-28(41)30(42)39-37(21-25(37)10-2)32(44)40-50(46,47)27-18-19-27/h10,12-14,16-17,25,27-29H,2,9,11,15,18-24H2,1,3-8H3,(H,38,45)(H,39,42)(H,40,44)/t25-,28+,29-,36+,37-/m1/s1
• InChIKey: VMOASLIKDJYDFK-WQCZHSPPSA-N
• XLogP: 4.55
• TPSA: 160.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	716.94
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylheptyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-methoxy-4-phenylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of 2,2-dimethylheptyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-methoxy-4-phenylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 59266558) is 2,2-dimethylheptyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-methoxy-4-phenylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for 2,2-dimethylheptyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-methoxy-4-phenylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for 2,2-dimethylheptyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-methoxy-4-phenylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@](OC)(c2ccccc2)CN1C(=O)[C@@H](NC(=O)OCC(C)(C)CCCCC)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of 2,2-dimethylheptyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-methoxy-4-phenylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is VMOASLIKDJYDFK-WQCZHSPPSA-N. The full InChI is InChI=1S/C37H56N4O8S/c1-9-11-15-20-35(6,7)24-49-33(45)38-29(34(3,4)5)31(43)41-23-36(48-8,26-16-13-12-14-17-26)22-28(41)30(42)39-37(21-25(37)10-2)32(44)40-50(46,47)27-18-19-27/h10,12-14,16-17,25,27-29H,2,9,11,15,18-24H2,1,3-8H3,(H,38,45)(H,39,42)(H,40,44)/t25-,28+,29-,36+,37-/m1/s1.

What are the key properties of 2,2-dimethylheptyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-methoxy-4-phenylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

2,2-dimethylheptyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-methoxy-4-phenylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 716.94 g/mol, XLogP of 4.55, 16 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethylheptyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-methoxy-4-phenylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 59266558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).