(1R)-1-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-[[1-(1,1-dioxo-3H-1,2-benzothiazol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid

C49H62N8O9S2 — CID 89233847

About (1R)-1-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-[[1-(1,1-dioxo-3H-1,2-benzothiazol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid

(1R)-1-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-[[1-(1,1-dioxo-3H-1,2-benzothiazol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid (PubChem CID 89233847) has the molecular formula C49H62N8O9S2 and a molecular weight of 971.22 g/mol. Its IUPAC name is (1R)-1-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-[[1-(1,1-dioxo-3H-1,2-benzothiazol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: (1R)-1-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-[[1-(1,1-dioxo-3H-1,2-benzothiazol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
• PubChem CID: 89233847
• Molecular Formula: C49H62N8O9S2
• Molecular Weight: 971.22 g/mol
• Exact Mass: 970.41
• IUPAC Name: (1R)-1-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-[[1-(1,1-dioxo-3H-1,2-benzothiazol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
• SMILES: C=CC1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3csc(NC(C)C)n3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)NC(CN1Cc2ccccc2S1(=O)=O)C(C)(C)C)C1CCCCC1)C(=O)O
• InChI: InChI=1S/C49H62N8O9S2/c1-8-31-23-49(31,45(60)61)55-43(58)38-21-33(66-39-22-36(37-27-67-47(52-37)50-28(2)3)51-35-20-32(65-7)18-19-34(35)39)25-57(38)44(59)42(29-14-10-9-11-15-29)54-46(62)53-41(48(4,5)6)26-56-24-30-16-12-13-17-40(30)68(56,63)64/h8,12-13,16-20,22,27-29,31,33,38,41-42H,1,9-11,14-15,21,23-26H2,2-7H3,(H,50,52)(H,55,58)(H,60,61)(H2,53,54,62)/t31?,33-,38+,41?,42+,49-/m1/s1
• InChIKey: FKPQXLAVOSQDSF-GHICHIOWSA-N
• XLogP: 6.55
• TPSA: 221.49 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	971.22
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-[[1-(1,1-dioxo-3H-1,2-benzothiazol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?

The IUPAC name of (1R)-1-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-[[1-(1,1-dioxo-3H-1,2-benzothiazol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid (CID 89233847) is (1R)-1-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-[[1-(1,1-dioxo-3H-1,2-benzothiazol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid.

What is the SMILES notation for (1R)-1-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-[[1-(1,1-dioxo-3H-1,2-benzothiazol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?

The canonical SMILES for (1R)-1-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-[[1-(1,1-dioxo-3H-1,2-benzothiazol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid is C=CC1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3csc(NC(C)C)n3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)NC(CN1Cc2ccccc2S1(=O)=O)C(C)(C)C)C1CCCCC1)C(=O)O.

What is the InChIKey of (1R)-1-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-[[1-(1,1-dioxo-3H-1,2-benzothiazol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?

The InChIKey is FKPQXLAVOSQDSF-GHICHIOWSA-N. The full InChI is InChI=1S/C49H62N8O9S2/c1-8-31-23-49(31,45(60)61)55-43(58)38-21-33(66-39-22-36(37-27-67-47(52-37)50-28(2)3)51-35-20-32(65-7)18-19-34(35)39)25-57(38)44(59)42(29-14-10-9-11-15-29)54-46(62)53-41(48(4,5)6)26-56-24-30-16-12-13-17-40(30)68(56,63)64/h8,12-13,16-20,22,27-29,31,33,38,41-42H,1,9-11,14-15,21,23-26H2,2-7H3,(H,50,52)(H,55,58)(H,60,61)(H2,53,54,62)/t31?,33-,38+,41?,42+,49-/m1/s1.

What are the key properties of (1R)-1-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-[[1-(1,1-dioxo-3H-1,2-benzothiazol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?

(1R)-1-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-[[1-(1,1-dioxo-3H-1,2-benzothiazol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid has a molecular weight of 971.22 g/mol, XLogP of 6.55, 16 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-1-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-[[1-(1,1-dioxo-3H-1,2-benzothiazol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 89233847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).