(2S,4R)-2-[[(1R,2S)-1-[[2-(9-carboxynonanoylamino)phenyl]sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-1-carboxylic acid

C44H53N7O11S2 — CID 152761777

About (2S,4R)-2-[[(1R,2S)-1-[[2-(9-carboxynonanoylamino)phenyl]sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-1-carboxylic acid

(2S,4R)-2-[[(1R,2S)-1-[[2-(9-carboxynonanoylamino)phenyl]sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-1-carboxylic acid (PubChem CID 152761777) has the molecular formula C44H53N7O11S2 and a molecular weight of 920.08 g/mol. Its IUPAC name is (2S,4R)-2-[[(1R,2S)-1-[[2-(9-carboxynonanoylamino)phenyl]sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-1-carboxylic acid.

Molecular Properties

• Compound Name: (2S,4R)-2-[[(1R,2S)-1-[[2-(9-carboxynonanoylamino)phenyl]sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-1-carboxylic acid
• PubChem CID: 152761777
• Molecular Formula: C44H53N7O11S2
• Molecular Weight: 920.08 g/mol
• Exact Mass: 919.32
• IUPAC Name: (2S,4R)-2-[[(1R,2S)-1-[[2-(9-carboxynonanoylamino)phenyl]sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-1-carboxylic acid
• SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3csc(NC(C)C)n3)nc3cc(OC)ccc23)CN1C(=O)O)C(=O)NS(=O)(=O)c1ccccc1NC(=O)CCCCCCCCC(=O)O
• InChI: InChI=1S/C44H53N7O11S2/c1-5-27-23-44(27,41(56)50-64(59,60)37-15-13-12-14-31(37)47-38(52)16-10-8-6-7-9-11-17-39(53)54)49-40(55)35-21-29(24-51(35)43(57)58)62-36-22-33(34-25-63-42(48-34)45-26(2)3)46-32-20-28(61-4)18-19-30(32)36/h5,12-15,18-20,22,25-27,29,35H,1,6-11,16-17,21,23-24H2,2-4H3,(H,45,48)(H,47,52)(H,49,55)(H,50,56)(H,53,54)(H,57,58)/t27-,29-,35+,44-/m1/s1
• InChIKey: AFABALPPPAGNQC-DRGQWMLESA-N
• XLogP: 6.40
• TPSA: 255.55 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 22
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	920.08
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

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)-2-[[(1R,2S)-1-[[2-(9-carboxynonanoylamino)phenyl]sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-1-carboxylic acid?

The IUPAC name of (2S,4R)-2-[[(1R,2S)-1-[[2-(9-carboxynonanoylamino)phenyl]sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-1-carboxylic acid (CID 152761777) is (2S,4R)-2-[[(1R,2S)-1-[[2-(9-carboxynonanoylamino)phenyl]sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-1-carboxylic acid.

What is the SMILES notation for (2S,4R)-2-[[(1R,2S)-1-[[2-(9-carboxynonanoylamino)phenyl]sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-1-carboxylic acid?

The canonical SMILES for (2S,4R)-2-[[(1R,2S)-1-[[2-(9-carboxynonanoylamino)phenyl]sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-1-carboxylic acid is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3csc(NC(C)C)n3)nc3cc(OC)ccc23)CN1C(=O)O)C(=O)NS(=O)(=O)c1ccccc1NC(=O)CCCCCCCCC(=O)O.

What is the InChIKey of (2S,4R)-2-[[(1R,2S)-1-[[2-(9-carboxynonanoylamino)phenyl]sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-1-carboxylic acid?

The InChIKey is AFABALPPPAGNQC-DRGQWMLESA-N. The full InChI is InChI=1S/C44H53N7O11S2/c1-5-27-23-44(27,41(56)50-64(59,60)37-15-13-12-14-31(37)47-38(52)16-10-8-6-7-9-11-17-39(53)54)49-40(55)35-21-29(24-51(35)43(57)58)62-36-22-33(34-25-63-42(48-34)45-26(2)3)46-32-20-28(61-4)18-19-30(32)36/h5,12-15,18-20,22,25-27,29,35H,1,6-11,16-17,21,23-24H2,2-4H3,(H,45,48)(H,47,52)(H,49,55)(H,50,56)(H,53,54)(H,57,58)/t27-,29-,35+,44-/m1/s1.

What are the key properties of (2S,4R)-2-[[(1R,2S)-1-[[2-(9-carboxynonanoylamino)phenyl]sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-1-carboxylic acid?

(2S,4R)-2-[[(1R,2S)-1-[[2-(9-carboxynonanoylamino)phenyl]sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-1-carboxylic acid has a molecular weight of 920.08 g/mol, XLogP of 6.40, 22 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-2-[[(1R,2S)-1-[[2-(9-carboxynonanoylamino)phenyl]sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-1-carboxylic acid is sourced from PubChem (CID 152761777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).