(2S)-1-[(Z,2S)-9-[(1S,2S)-2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-2-(pyridin-2-ylamino)non-8-enoyl]pyrrolidine-2-carboxamide

C27H39N5O5S — CID 70831513

About (2S)-1-[(Z,2S)-9-[(1S,2S)-2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-2-(pyridin-2-ylamino)non-8-enoyl]pyrrolidine-2-carboxamide

(2S)-1-[(Z,2S)-9-[(1S,2S)-2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-2-(pyridin-2-ylamino)non-8-enoyl]pyrrolidine-2-carboxamide (PubChem CID 70831513) has the molecular formula C27H39N5O5S and a molecular weight of 545.71 g/mol. Its IUPAC name is (2S)-1-[(Z,2S)-9-[(1S,2S)-2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-2-(pyridin-2-ylamino)non-8-enoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(Z,2S)-9-[(1S,2S)-2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-2-(pyridin-2-ylamino)non-8-enoyl]pyrrolidine-2-carboxamide
• PubChem CID: 70831513
• Molecular Formula: C27H39N5O5S
• Molecular Weight: 545.71 g/mol
• Exact Mass: 545.27
• IUPAC Name: (2S)-1-[(Z,2S)-9-[(1S,2S)-2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-2-(pyridin-2-ylamino)non-8-enoyl]pyrrolidine-2-carboxamide
• SMILES: CC1(S(=O)(=O)NC(=O)[C@H]2C[C@H]2/C=C\CCCCC[C@H](Nc2ccccn2)C(=O)N2CCC[C@H]2C(N)=O)CC1
• InChI: InChI=1S/C27H39N5O5S/c1-27(14-15-27)38(36,37)31-25(34)20-18-19(20)10-5-3-2-4-6-11-21(30-23-13-7-8-16-29-23)26(35)32-17-9-12-22(32)24(28)33/h5,7-8,10,13,16,19-22H,2-4,6,9,11-12,14-15,17-18H2,1H3,(H2,28,33)(H,29,30)(H,31,34)/b10-5-/t19-,20+,21+,22+/m1/s1
• InChIKey: HEUGMKKUDFKVCE-KAIOBCQISA-N
• XLogP: 2.48
• TPSA: 151.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.71
LogP ≤ 5	2.48
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)-1-[(Z,2S)-9-[(1S,2S)-2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-2-(pyridin-2-ylamino)non-8-enoyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[(Z,2S)-9-[(1S,2S)-2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-2-(pyridin-2-ylamino)non-8-enoyl]pyrrolidine-2-carboxamide (CID 70831513) is (2S)-1-[(Z,2S)-9-[(1S,2S)-2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-2-(pyridin-2-ylamino)non-8-enoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[(Z,2S)-9-[(1S,2S)-2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-2-(pyridin-2-ylamino)non-8-enoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[(Z,2S)-9-[(1S,2S)-2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-2-(pyridin-2-ylamino)non-8-enoyl]pyrrolidine-2-carboxamide is CC1(S(=O)(=O)NC(=O)[C@H]2C[C@H]2/C=C\CCCCC[C@H](Nc2ccccn2)C(=O)N2CCC[C@H]2C(N)=O)CC1.

What is the InChIKey of (2S)-1-[(Z,2S)-9-[(1S,2S)-2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-2-(pyridin-2-ylamino)non-8-enoyl]pyrrolidine-2-carboxamide?

The InChIKey is HEUGMKKUDFKVCE-KAIOBCQISA-N. The full InChI is InChI=1S/C27H39N5O5S/c1-27(14-15-27)38(36,37)31-25(34)20-18-19(20)10-5-3-2-4-6-11-21(30-23-13-7-8-16-29-23)26(35)32-17-9-12-22(32)24(28)33/h5,7-8,10,13,16,19-22H,2-4,6,9,11-12,14-15,17-18H2,1H3,(H2,28,33)(H,29,30)(H,31,34)/b10-5-/t19-,20+,21+,22+/m1/s1.

What are the key properties of (2S)-1-[(Z,2S)-9-[(1S,2S)-2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-2-(pyridin-2-ylamino)non-8-enoyl]pyrrolidine-2-carboxamide?

(2S)-1-[(Z,2S)-9-[(1S,2S)-2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-2-(pyridin-2-ylamino)non-8-enoyl]pyrrolidine-2-carboxamide has a molecular weight of 545.71 g/mol, XLogP of 2.48, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(Z,2S)-9-[(1S,2S)-2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-2-(pyridin-2-ylamino)non-8-enoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 70831513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).