tert-butyl 2-[[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(4-phenylpiperazin-1-yl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]acetate

C36H54N6O7S — CID 25166677

About tert-butyl 2-[[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(4-phenylpiperazin-1-yl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]acetate

tert-butyl 2-[[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(4-phenylpiperazin-1-yl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]acetate (PubChem CID 25166677) has the molecular formula C36H54N6O7S and a molecular weight of 714.93 g/mol. Its IUPAC name is tert-butyl 2-[[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(4-phenylpiperazin-1-yl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(4-phenylpiperazin-1-yl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]acetate
• PubChem CID: 25166677
• Molecular Formula: C36H54N6O7S
• Molecular Weight: 714.93 g/mol
• Exact Mass: 714.38
• IUPAC Name: tert-butyl 2-[[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(4-phenylpiperazin-1-yl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]acetate
• SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](N2CCN(c3ccccc3)CC2)CN1C(=O)[C@@H](NCC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C36H54N6O7S/c1-8-24-21-36(24,33(46)39-50(47,48)27-14-15-27)38-31(44)28-20-26(41-18-16-40(17-19-41)25-12-10-9-11-13-25)23-42(28)32(45)30(34(2,3)4)37-22-29(43)49-35(5,6)7/h8-13,24,26-28,30,37H,1,14-23H2,2-7H3,(H,38,44)(H,39,46)/t24-,26-,28+,30-,36-/m1/s1
• InChIKey: QTTFGCCRZJGVAO-HVBZIIAXSA-N
• XLogP: 1.79
• TPSA: 157.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	714.93
LogP ≤ 5	1.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(4-phenylpiperazin-1-yl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]acetate?

The IUPAC name of tert-butyl 2-[[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(4-phenylpiperazin-1-yl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]acetate (CID 25166677) is tert-butyl 2-[[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(4-phenylpiperazin-1-yl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]acetate.

What is the SMILES notation for tert-butyl 2-[[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(4-phenylpiperazin-1-yl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]acetate?

The canonical SMILES for tert-butyl 2-[[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(4-phenylpiperazin-1-yl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]acetate is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](N2CCN(c3ccccc3)CC2)CN1C(=O)[C@@H](NCC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of tert-butyl 2-[[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(4-phenylpiperazin-1-yl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]acetate?

The InChIKey is QTTFGCCRZJGVAO-HVBZIIAXSA-N. The full InChI is InChI=1S/C36H54N6O7S/c1-8-24-21-36(24,33(46)39-50(47,48)27-14-15-27)38-31(44)28-20-26(41-18-16-40(17-19-41)25-12-10-9-11-13-25)23-42(28)32(45)30(34(2,3)4)37-22-29(43)49-35(5,6)7/h8-13,24,26-28,30,37H,1,14-23H2,2-7H3,(H,38,44)(H,39,46)/t24-,26-,28+,30-,36-/m1/s1.

What are the key properties of tert-butyl 2-[[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(4-phenylpiperazin-1-yl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]acetate?

tert-butyl 2-[[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(4-phenylpiperazin-1-yl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]acetate has a molecular weight of 714.93 g/mol, XLogP of 1.79, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(4-phenylpiperazin-1-yl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]acetate is sourced from PubChem (CID 25166677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).