(2S)-1-[(Z,2S)-2-(3-fluoroanilino)-9-[(1S,2S)-2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]non-8-enoyl]pyrrolidine-2-carboxamide

C28H39FN4O5S — CID 70831499

IUPAC(2S)-1-[(Z,2S)-2-(3-fluoroanilino)-9-[(1S,2S)-2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]non-8-enoyl]pyrrolidine-2-carboxamide
SMILESCC1(S(=O)(=O)NC(=O)[C@H]2C[C@H]2/C=C\CCCCC[C@H](Nc2cccc(F)c2)C(=O)N2CCC[C@H]2C(N)=O)CC1
InChIInChI=1S/C28H39FN4O5S/c1-28(14-15-28)39(37,38)32-26(35)22-17-19(22)9-5-3-2-4-6-12-23(31-21-11-7-10-20(29)18-21)27(36)33-16-8-13-24(33)25(30)34/h5,7,9-11,18-19,22-24,31H,2-4,6,8,12-17H2,1H3,(H2,30,34)(H,32,35)/b9-5-/t19-,22+,23+,24+/m1/s1
InChIKeyXQKKNXCAYPFKDM-HQLYGCCSSA-N
MW562.71 g/mol
LogP3.22
Rot. Bonds14

About (2S)-1-[(Z,2S)-2-(3-fluoroanilino)-9-[(1S,2S)-2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]non-8-enoyl]pyrrolidine-2-carboxamide

(2S)-1-[(Z,2S)-2-(3-fluoroanilino)-9-[(1S,2S)-2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]non-8-enoyl]pyrrolidine-2-carboxamide (PubChem CID 70831499) has the molecular formula C28H39FN4O5S and a molecular weight of 562.71 g/mol. Its IUPAC name is (2S)-1-[(Z,2S)-2-(3-fluoroanilino)-9-[(1S,2S)-2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]non-8-enoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(Z,2S)-2-(3-fluoroanilino)-9-[(1S,2S)-2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]non-8-enoyl]pyrrolidine-2-carboxamide
PubChem CID70831499
Molecular FormulaC28H39FN4O5S
Molecular Weight562.71 g/mol
Exact Mass562.26
IUPAC Name(2S)-1-[(Z,2S)-2-(3-fluoroanilino)-9-[(1S,2S)-2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]non-8-enoyl]pyrrolidine-2-carboxamide
SMILESCC1(S(=O)(=O)NC(=O)[C@H]2C[C@H]2/C=C\CCCCC[C@H](Nc2cccc(F)c2)C(=O)N2CCC[C@H]2C(N)=O)CC1
InChIInChI=1S/C28H39FN4O5S/c1-28(14-15-28)39(37,38)32-26(35)22-17-19(22)9-5-3-2-4-6-12-23(31-21-11-7-10-20(29)18-21)27(36)33-16-8-13-24(33)25(30)34/h5,7,9-11,18-19,22-24,31H,2-4,6,8,12-17H2,1H3,(H2,30,34)(H,32,35)/b9-5-/t19-,22+,23+,24+/m1/s1
InChIKeyXQKKNXCAYPFKDM-HQLYGCCSSA-N
XLogP3.22
TPSA138.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.71
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(Z,2S)-2-(3-fluoroanilino)-9-[(1S,2S)-2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]non-8-enoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(Z,2S)-2-(3-fluoroanilino)-9-[(1S,2S)-2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]non-8-enoyl]pyrrolidine-2-carboxamide (CID 70831499) is (2S)-1-[(Z,2S)-2-(3-fluoroanilino)-9-[(1S,2S)-2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]non-8-enoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(Z,2S)-2-(3-fluoroanilino)-9-[(1S,2S)-2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]non-8-enoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(Z,2S)-2-(3-fluoroanilino)-9-[(1S,2S)-2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]non-8-enoyl]pyrrolidine-2-carboxamide is CC1(S(=O)(=O)NC(=O)[C@H]2C[C@H]2/C=C\CCCCC[C@H](Nc2cccc(F)c2)C(=O)N2CCC[C@H]2C(N)=O)CC1.
What is the InChIKey of (2S)-1-[(Z,2S)-2-(3-fluoroanilino)-9-[(1S,2S)-2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]non-8-enoyl]pyrrolidine-2-carboxamide?
The InChIKey is XQKKNXCAYPFKDM-HQLYGCCSSA-N. The full InChI is InChI=1S/C28H39FN4O5S/c1-28(14-15-28)39(37,38)32-26(35)22-17-19(22)9-5-3-2-4-6-12-23(31-21-11-7-10-20(29)18-21)27(36)33-16-8-13-24(33)25(30)34/h5,7,9-11,18-19,22-24,31H,2-4,6,8,12-17H2,1H3,(H2,30,34)(H,32,35)/b9-5-/t19-,22+,23+,24+/m1/s1.
What are the key properties of (2S)-1-[(Z,2S)-2-(3-fluoroanilino)-9-[(1S,2S)-2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]non-8-enoyl]pyrrolidine-2-carboxamide?
(2S)-1-[(Z,2S)-2-(3-fluoroanilino)-9-[(1S,2S)-2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]non-8-enoyl]pyrrolidine-2-carboxamide has a molecular weight of 562.71 g/mol, XLogP of 3.22, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(Z,2S)-2-(3-fluoroanilino)-9-[(1S,2S)-2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]non-8-enoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 70831499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).