(2S,4R)-N-[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2R)-2-(2,2-dimethylbutoxyamino)-3-methylbutanoyl]-4-(fluoren-9-ylideneamino)oxypyrrolidine-2-carboxamide

C38H49N5O7S — CID 25169170

About (2S,4R)-N-[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2R)-2-(2,2-dimethylbutoxyamino)-3-methylbutanoyl]-4-(fluoren-9-ylideneamino)oxypyrrolidine-2-carboxamide

(2S,4R)-N-[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2R)-2-(2,2-dimethylbutoxyamino)-3-methylbutanoyl]-4-(fluoren-9-ylideneamino)oxypyrrolidine-2-carboxamide (PubChem CID 25169170) has the molecular formula C38H49N5O7S and a molecular weight of 719.91 g/mol. Its IUPAC name is (2S,4R)-N-[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2R)-2-(2,2-dimethylbutoxyamino)-3-methylbutanoyl]-4-(fluoren-9-ylideneamino)oxypyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-N-[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2R)-2-(2,2-dimethylbutoxyamino)-3-methylbutanoyl]-4-(fluoren-9-ylideneamino)oxypyrrolidine-2-carboxamide
• PubChem CID: 25169170
• Molecular Formula: C38H49N5O7S
• Molecular Weight: 719.91 g/mol
• Exact Mass: 719.34
• IUPAC Name: (2S,4R)-N-[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2R)-2-(2,2-dimethylbutoxyamino)-3-methylbutanoyl]-4-(fluoren-9-ylideneamino)oxypyrrolidine-2-carboxamide
• SMILES: C=C[C@@H]1C[C@@]1(NC(=O)[C@@H]1C[C@@H](ON=C2c3ccccc3-c3ccccc32)CN1C(=O)[C@H](NOCC(C)(C)CC)C(C)C)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C38H49N5O7S/c1-7-24-20-38(24,36(46)42-51(47,48)26-17-18-26)39-34(44)31-19-25(21-43(31)35(45)32(23(3)4)40-49-22-37(5,6)8-2)50-41-33-29-15-11-9-13-27(29)28-14-10-12-16-30(28)33/h7,9-16,23-26,31-32,40H,1,8,17-22H2,2-6H3,(H,39,44)(H,42,46)/t24-,25-,31+,32-,38+/m1/s1
• InChIKey: KTYYWCQSXHCQDZ-VSMVTTDISA-N
• XLogP: 4.06
• TPSA: 155.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	719.91
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2R)-2-(2,2-dimethylbutoxyamino)-3-methylbutanoyl]-4-(fluoren-9-ylideneamino)oxypyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-N-[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2R)-2-(2,2-dimethylbutoxyamino)-3-methylbutanoyl]-4-(fluoren-9-ylideneamino)oxypyrrolidine-2-carboxamide (CID 25169170) is (2S,4R)-N-[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2R)-2-(2,2-dimethylbutoxyamino)-3-methylbutanoyl]-4-(fluoren-9-ylideneamino)oxypyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-N-[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2R)-2-(2,2-dimethylbutoxyamino)-3-methylbutanoyl]-4-(fluoren-9-ylideneamino)oxypyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-N-[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2R)-2-(2,2-dimethylbutoxyamino)-3-methylbutanoyl]-4-(fluoren-9-ylideneamino)oxypyrrolidine-2-carboxamide is C=C[C@@H]1C[C@@]1(NC(=O)[C@@H]1C[C@@H](ON=C2c3ccccc3-c3ccccc32)CN1C(=O)[C@H](NOCC(C)(C)CC)C(C)C)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of (2S,4R)-N-[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2R)-2-(2,2-dimethylbutoxyamino)-3-methylbutanoyl]-4-(fluoren-9-ylideneamino)oxypyrrolidine-2-carboxamide?

The InChIKey is KTYYWCQSXHCQDZ-VSMVTTDISA-N. The full InChI is InChI=1S/C38H49N5O7S/c1-7-24-20-38(24,36(46)42-51(47,48)26-17-18-26)39-34(44)31-19-25(21-43(31)35(45)32(23(3)4)40-49-22-37(5,6)8-2)50-41-33-29-15-11-9-13-27(29)28-14-10-12-16-30(28)33/h7,9-16,23-26,31-32,40H,1,8,17-22H2,2-6H3,(H,39,44)(H,42,46)/t24-,25-,31+,32-,38+/m1/s1.

What are the key properties of (2S,4R)-N-[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2R)-2-(2,2-dimethylbutoxyamino)-3-methylbutanoyl]-4-(fluoren-9-ylideneamino)oxypyrrolidine-2-carboxamide?

(2S,4R)-N-[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2R)-2-(2,2-dimethylbutoxyamino)-3-methylbutanoyl]-4-(fluoren-9-ylideneamino)oxypyrrolidine-2-carboxamide has a molecular weight of 719.91 g/mol, XLogP of 4.06, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-N-[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2R)-2-(2,2-dimethylbutoxyamino)-3-methylbutanoyl]-4-(fluoren-9-ylideneamino)oxypyrrolidine-2-carboxamide is sourced from PubChem (CID 25169170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).