trans-(1R,2R)-1-[[4-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2S)-2-[[(1S,5R)-6,6-difluorobicyclo[3.1.0]hexane-3-carbonyl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid

C40H49ClF2N6O7S — CID 71594352

About trans-(1R,2R)-1-[[4-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2S)-2-[[(1S,5R)-6,6-difluorobicyclo[3.1.0]hexane-3-carbonyl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid

trans-(1R,2R)-1-[[4-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2S)-2-[[(1S,5R)-6,6-difluorobicyclo[3.1.0]hexane-3-carbonyl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid (PubChem CID 71594352) has the molecular formula C40H49ClF2N6O7S and a molecular weight of 831.38 g/mol. Its IUPAC name is trans-(1R,2R)-1-[[4-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2S)-2-[[(1S,5R)-6,6-difluorobicyclo[3.1.0]hexane-3-carbonyl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: trans-(1R,2R)-1-[[4-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2S)-2-[[(1S,5R)-6,6-difluorobicyclo[3.1.0]hexane-3-carbonyl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid
• PubChem CID: 71594352
• Molecular Formula: C40H49ClF2N6O7S
• Molecular Weight: 831.38 g/mol
• Exact Mass: 830.30
• IUPAC Name: trans-(1R,2R)-1-[[4-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2S)-2-[[(1S,5R)-6,6-difluorobicyclo[3.1.0]hexane-3-carbonyl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid
• SMILES: CC[C@@H]1C[C@]1(NC(=O)C1CC(Oc2cc(-c3csc(NC(C)C)n3)nc3c(Cl)c(OC)ccc23)CN1C(=O)[C@@H](NC(=O)C1C[C@@H]2[C@H](C1)C2(F)F)C(C)(C)C)C(=O)O
• InChI: InChI=1S/C40H49ClF2N6O7S/c1-8-20-15-39(20,36(53)54)48-34(51)27-13-21(16-49(27)35(52)32(38(4,5)6)47-33(50)19-11-23-24(12-19)40(23,42)43)56-29-14-25(26-17-57-37(46-26)44-18(2)3)45-31-22(29)9-10-28(55-7)30(31)41/h9-10,14,17-21,23-24,27,32H,8,11-13,15-16H2,1-7H3,(H,44,46)(H,47,50)(H,48,51)(H,53,54)/t19?,20-,21?,23-,24+,27?,32-,39-/m1/s1
• InChIKey: AGNIESRDEIZIAP-DLLDDISASA-N
• XLogP: 6.38
• TPSA: 172.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	831.38
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-1-[[4-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2S)-2-[[(1S,5R)-6,6-difluorobicyclo[3.1.0]hexane-3-carbonyl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid?

The IUPAC name of trans-(1R,2R)-1-[[4-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2S)-2-[[(1S,5R)-6,6-difluorobicyclo[3.1.0]hexane-3-carbonyl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid (CID 71594352) is trans-(1R,2R)-1-[[4-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2S)-2-[[(1S,5R)-6,6-difluorobicyclo[3.1.0]hexane-3-carbonyl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid.

What is the SMILES notation for trans-(1R,2R)-1-[[4-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2S)-2-[[(1S,5R)-6,6-difluorobicyclo[3.1.0]hexane-3-carbonyl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid?

The canonical SMILES for trans-(1R,2R)-1-[[4-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2S)-2-[[(1S,5R)-6,6-difluorobicyclo[3.1.0]hexane-3-carbonyl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid is CC[C@@H]1C[C@]1(NC(=O)C1CC(Oc2cc(-c3csc(NC(C)C)n3)nc3c(Cl)c(OC)ccc23)CN1C(=O)[C@@H](NC(=O)C1C[C@@H]2[C@H](C1)C2(F)F)C(C)(C)C)C(=O)O.

What is the InChIKey of trans-(1R,2R)-1-[[4-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2S)-2-[[(1S,5R)-6,6-difluorobicyclo[3.1.0]hexane-3-carbonyl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid?

The InChIKey is AGNIESRDEIZIAP-DLLDDISASA-N. The full InChI is InChI=1S/C40H49ClF2N6O7S/c1-8-20-15-39(20,36(53)54)48-34(51)27-13-21(16-49(27)35(52)32(38(4,5)6)47-33(50)19-11-23-24(12-19)40(23,42)43)56-29-14-25(26-17-57-37(46-26)44-18(2)3)45-31-22(29)9-10-28(55-7)30(31)41/h9-10,14,17-21,23-24,27,32H,8,11-13,15-16H2,1-7H3,(H,44,46)(H,47,50)(H,48,51)(H,53,54)/t19?,20-,21?,23-,24+,27?,32-,39-/m1/s1.

What are the key properties of trans-(1R,2R)-1-[[4-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2S)-2-[[(1S,5R)-6,6-difluorobicyclo[3.1.0]hexane-3-carbonyl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid?

trans-(1R,2R)-1-[[4-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2S)-2-[[(1S,5R)-6,6-difluorobicyclo[3.1.0]hexane-3-carbonyl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid has a molecular weight of 831.38 g/mol, XLogP of 6.38, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,2R)-1-[[4-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2S)-2-[[(1S,5R)-6,6-difluorobicyclo[3.1.0]hexane-3-carbonyl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 71594352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).