(2S)-1-[[(2S)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[8-chloro-7-[2-(4-methylpiperazin-1-yl)ethoxy]-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid

C46H61ClN8O8S — CID 129195057

About (2S)-1-[[(2S)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[8-chloro-7-[2-(4-methylpiperazin-1-yl)ethoxy]-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid

(2S)-1-[[(2S)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[8-chloro-7-[2-(4-methylpiperazin-1-yl)ethoxy]-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid (PubChem CID 129195057) has the molecular formula C46H61ClN8O8S and a molecular weight of 921.56 g/mol. Its IUPAC name is (2S)-1-[[(2S)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[8-chloro-7-[2-(4-methylpiperazin-1-yl)ethoxy]-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: (2S)-1-[[(2S)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[8-chloro-7-[2-(4-methylpiperazin-1-yl)ethoxy]-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
• PubChem CID: 129195057
• Molecular Formula: C46H61ClN8O8S
• Molecular Weight: 921.56 g/mol
• Exact Mass: 920.40
• IUPAC Name: (2S)-1-[[(2S)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[8-chloro-7-[2-(4-methylpiperazin-1-yl)ethoxy]-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-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(OCCN4CCN(C)CC4)ccc23)CN1C(=O)[C@@H](NC(=O)OC1C[C@@H]2C[C@@H]2C1)C(C)(C)C)C(=O)O
• InChI: InChI=1S/C46H61ClN8O8S/c1-8-28-22-46(28,42(58)59)52-40(56)34-20-30(23-55(34)41(57)39(45(4,5)6)51-44(60)63-29-18-26-17-27(26)19-29)62-36-21-32(33-24-64-43(50-33)48-25(2)3)49-38-31(36)9-10-35(37(38)47)61-16-15-54-13-11-53(7)12-14-54/h8-10,21,24-30,34,39H,1,11-20,22-23H2,2-7H3,(H,48,50)(H,51,60)(H,52,56)(H,58,59)/t26-,27+,28-,29?,30?,34+,39-,46?/m1/s1
• InChIKey: LFOSXFOLWBWDEX-VOYALWLESA-N
• XLogP: 5.89
• TPSA: 187.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	921.56
LogP ≤ 5	5.89
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)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[8-chloro-7-[2-(4-methylpiperazin-1-yl)ethoxy]-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 (2S)-1-[[(2S)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[8-chloro-7-[2-(4-methylpiperazin-1-yl)ethoxy]-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid (CID 129195057) is (2S)-1-[[(2S)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[8-chloro-7-[2-(4-methylpiperazin-1-yl)ethoxy]-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 (2S)-1-[[(2S)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[8-chloro-7-[2-(4-methylpiperazin-1-yl)ethoxy]-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 (2S)-1-[[(2S)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[8-chloro-7-[2-(4-methylpiperazin-1-yl)ethoxy]-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-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(OCCN4CCN(C)CC4)ccc23)CN1C(=O)[C@@H](NC(=O)OC1C[C@@H]2C[C@@H]2C1)C(C)(C)C)C(=O)O.

What is the InChIKey of (2S)-1-[[(2S)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[8-chloro-7-[2-(4-methylpiperazin-1-yl)ethoxy]-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 LFOSXFOLWBWDEX-VOYALWLESA-N. The full InChI is InChI=1S/C46H61ClN8O8S/c1-8-28-22-46(28,42(58)59)52-40(56)34-20-30(23-55(34)41(57)39(45(4,5)6)51-44(60)63-29-18-26-17-27(26)19-29)62-36-21-32(33-24-64-43(50-33)48-25(2)3)49-38-31(36)9-10-35(37(38)47)61-16-15-54-13-11-53(7)12-14-54/h8-10,21,24-30,34,39H,1,11-20,22-23H2,2-7H3,(H,48,50)(H,51,60)(H,52,56)(H,58,59)/t26-,27+,28-,29?,30?,34+,39-,46?/m1/s1.

What are the key properties of (2S)-1-[[(2S)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[8-chloro-7-[2-(4-methylpiperazin-1-yl)ethoxy]-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?

(2S)-1-[[(2S)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[8-chloro-7-[2-(4-methylpiperazin-1-yl)ethoxy]-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 921.56 g/mol, XLogP of 5.89, 16 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[[(2S)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[8-chloro-7-[2-(4-methylpiperazin-1-yl)ethoxy]-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 129195057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).