(2S)-1-[[(2S)-4-[8-chloro-7-[2-[(3R)-3-methoxypyrrolidin-1-yl]ethoxy]-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2S)-3,3-dimethyl-2-[[(1R,5S)-6-methyl-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid

C47H62ClN7O9S — CID 129195387

About (2S)-1-[[(2S)-4-[8-chloro-7-[2-[(3R)-3-methoxypyrrolidin-1-yl]ethoxy]-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2S)-3,3-dimethyl-2-[[(1R,5S)-6-methyl-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid

(2S)-1-[[(2S)-4-[8-chloro-7-[2-[(3R)-3-methoxypyrrolidin-1-yl]ethoxy]-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2S)-3,3-dimethyl-2-[[(1R,5S)-6-methyl-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid (PubChem CID 129195387) has the molecular formula C47H62ClN7O9S and a molecular weight of 936.57 g/mol. Its IUPAC name is (2S)-1-[[(2S)-4-[8-chloro-7-[2-[(3R)-3-methoxypyrrolidin-1-yl]ethoxy]-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2S)-3,3-dimethyl-2-[[(1R,5S)-6-methyl-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-1-[[(2S)-4-[8-chloro-7-[2-[(3R)-3-methoxypyrrolidin-1-yl]ethoxy]-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2S)-3,3-dimethyl-2-[[(1R,5S)-6-methyl-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
• PubChem CID: 129195387
• Molecular Formula: C47H62ClN7O9S
• Molecular Weight: 936.57 g/mol
• Exact Mass: 935.40
• IUPAC Name: (2S)-1-[[(2S)-4-[8-chloro-7-[2-[(3R)-3-methoxypyrrolidin-1-yl]ethoxy]-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2S)-3,3-dimethyl-2-[[(1R,5S)-6-methyl-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
• SMILES: C=C[C@@H]1CC1(NC(=O)[C@@H]1CC(Oc2cc(-c3csc(NC(C)C)n3)nc3c(Cl)c(OCCN4CC[C@@H](OC)C4)ccc23)CN1C(=O)[C@@H](NC(=O)OC1C[C@@H]2C(C)[C@@H]2C1)C(C)(C)C)C(=O)O
• InChI: InChI=1S/C47H62ClN7O9S/c1-9-26-20-47(26,43(58)59)53-41(56)35-18-29(22-55(35)42(57)40(46(5,6)7)52-45(60)64-28-16-31-25(4)32(31)17-28)63-37-19-33(34-23-65-44(51-34)49-24(2)3)50-39-30(37)10-11-36(38(39)48)62-15-14-54-13-12-27(21-54)61-8/h9-11,19,23-29,31-32,35,40H,1,12-18,20-22H2,2-8H3,(H,49,51)(H,52,60)(H,53,56)(H,58,59)/t25?,26-,27-,28?,29?,31-,32+,35+,40-,47?/m1/s1
• InChIKey: WZYMEBPSZSECEJ-RWBTYZGGSA-N
• XLogP: 6.61
• TPSA: 193.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	936.57
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[(2S)-4-[8-chloro-7-[2-[(3R)-3-methoxypyrrolidin-1-yl]ethoxy]-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2S)-3,3-dimethyl-2-[[(1R,5S)-6-methyl-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?

The IUPAC name of (2S)-1-[[(2S)-4-[8-chloro-7-[2-[(3R)-3-methoxypyrrolidin-1-yl]ethoxy]-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2S)-3,3-dimethyl-2-[[(1R,5S)-6-methyl-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid (CID 129195387) is (2S)-1-[[(2S)-4-[8-chloro-7-[2-[(3R)-3-methoxypyrrolidin-1-yl]ethoxy]-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2S)-3,3-dimethyl-2-[[(1R,5S)-6-methyl-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid.

What is the SMILES notation for (2S)-1-[[(2S)-4-[8-chloro-7-[2-[(3R)-3-methoxypyrrolidin-1-yl]ethoxy]-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2S)-3,3-dimethyl-2-[[(1R,5S)-6-methyl-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?

The canonical SMILES for (2S)-1-[[(2S)-4-[8-chloro-7-[2-[(3R)-3-methoxypyrrolidin-1-yl]ethoxy]-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2S)-3,3-dimethyl-2-[[(1R,5S)-6-methyl-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid is C=C[C@@H]1CC1(NC(=O)[C@@H]1CC(Oc2cc(-c3csc(NC(C)C)n3)nc3c(Cl)c(OCCN4CC[C@@H](OC)C4)ccc23)CN1C(=O)[C@@H](NC(=O)OC1C[C@@H]2C(C)[C@@H]2C1)C(C)(C)C)C(=O)O.

What is the InChIKey of (2S)-1-[[(2S)-4-[8-chloro-7-[2-[(3R)-3-methoxypyrrolidin-1-yl]ethoxy]-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2S)-3,3-dimethyl-2-[[(1R,5S)-6-methyl-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?

The InChIKey is WZYMEBPSZSECEJ-RWBTYZGGSA-N. The full InChI is InChI=1S/C47H62ClN7O9S/c1-9-26-20-47(26,43(58)59)53-41(56)35-18-29(22-55(35)42(57)40(46(5,6)7)52-45(60)64-28-16-31-25(4)32(31)17-28)63-37-19-33(34-23-65-44(51-34)49-24(2)3)50-39-30(37)10-11-36(38(39)48)62-15-14-54-13-12-27(21-54)61-8/h9-11,19,23-29,31-32,35,40H,1,12-18,20-22H2,2-8H3,(H,49,51)(H,52,60)(H,53,56)(H,58,59)/t25?,26-,27-,28?,29?,31-,32+,35+,40-,47?/m1/s1.

What are the key properties of (2S)-1-[[(2S)-4-[8-chloro-7-[2-[(3R)-3-methoxypyrrolidin-1-yl]ethoxy]-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2S)-3,3-dimethyl-2-[[(1R,5S)-6-methyl-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?

(2S)-1-[[(2S)-4-[8-chloro-7-[2-[(3R)-3-methoxypyrrolidin-1-yl]ethoxy]-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2S)-3,3-dimethyl-2-[[(1R,5S)-6-methyl-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid has a molecular weight of 936.57 g/mol, XLogP of 6.61, 17 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[[(2S)-4-[8-chloro-7-[2-[(3R)-3-methoxypyrrolidin-1-yl]ethoxy]-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2S)-3,3-dimethyl-2-[[(1R,5S)-6-methyl-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 129195387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).