(2S,4R)-N-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-4-hydroxy-1-[(3S)-3-pent-4-enoxypentanoyl]pyrrolidine-2-carboxamide

C25H39N3O7S — CID 90121290

About (2S,4R)-N-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-4-hydroxy-1-[(3S)-3-pent-4-enoxypentanoyl]pyrrolidine-2-carboxamide

(2S,4R)-N-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-4-hydroxy-1-[(3S)-3-pent-4-enoxypentanoyl]pyrrolidine-2-carboxamide (PubChem CID 90121290) has the molecular formula C25H39N3O7S and a molecular weight of 525.67 g/mol. Its IUPAC name is (2S,4R)-N-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-4-hydroxy-1-[(3S)-3-pent-4-enoxypentanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-N-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-4-hydroxy-1-[(3S)-3-pent-4-enoxypentanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 90121290
• Molecular Formula: C25H39N3O7S
• Molecular Weight: 525.67 g/mol
• Exact Mass: 525.25
• IUPAC Name: (2S,4R)-N-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-4-hydroxy-1-[(3S)-3-pent-4-enoxypentanoyl]pyrrolidine-2-carboxamide
• SMILES: C=CCCCO[C@@H](CC)CC(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@]1(C(=O)NS(=O)(=O)C2(C)CC2)C[C@H]1C=C
• InChI: InChI=1S/C25H39N3O7S/c1-5-8-9-12-35-19(7-3)14-21(30)28-16-18(29)13-20(28)22(31)26-25(15-17(25)6-2)23(32)27-36(33,34)24(4)10-11-24/h5-6,17-20,29H,1-2,7-16H2,3-4H3,(H,26,31)(H,27,32)/t17-,18-,19+,20+,25-/m1/s1
• InChIKey: QWNNLPVKBLZOFS-JDWVLIONSA-N
• XLogP: 1.16
• TPSA: 142.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.67
LogP ≤ 5	1.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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 (2S,4R)-N-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-4-hydroxy-1-[(3S)-3-pent-4-enoxypentanoyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-N-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-4-hydroxy-1-[(3S)-3-pent-4-enoxypentanoyl]pyrrolidine-2-carboxamide (CID 90121290) is (2S,4R)-N-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-4-hydroxy-1-[(3S)-3-pent-4-enoxypentanoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-N-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-4-hydroxy-1-[(3S)-3-pent-4-enoxypentanoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-N-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-4-hydroxy-1-[(3S)-3-pent-4-enoxypentanoyl]pyrrolidine-2-carboxamide is C=CCCCO[C@@H](CC)CC(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@]1(C(=O)NS(=O)(=O)C2(C)CC2)C[C@H]1C=C.

What is the InChIKey of (2S,4R)-N-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-4-hydroxy-1-[(3S)-3-pent-4-enoxypentanoyl]pyrrolidine-2-carboxamide?

The InChIKey is QWNNLPVKBLZOFS-JDWVLIONSA-N. The full InChI is InChI=1S/C25H39N3O7S/c1-5-8-9-12-35-19(7-3)14-21(30)28-16-18(29)13-20(28)22(31)26-25(15-17(25)6-2)23(32)27-36(33,34)24(4)10-11-24/h5-6,17-20,29H,1-2,7-16H2,3-4H3,(H,26,31)(H,27,32)/t17-,18-,19+,20+,25-/m1/s1.

What are the key properties of (2S,4R)-N-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-4-hydroxy-1-[(3S)-3-pent-4-enoxypentanoyl]pyrrolidine-2-carboxamide?

(2S,4R)-N-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-4-hydroxy-1-[(3S)-3-pent-4-enoxypentanoyl]pyrrolidine-2-carboxamide has a molecular weight of 525.67 g/mol, XLogP of 1.16, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-N-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-4-hydroxy-1-[(3S)-3-pent-4-enoxypentanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 90121290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).