trans-(1R,2S)-1-[[(2S,4R)-4-[8-chloro-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-7-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethoxy]quinolin-4-yl]oxy-1-[(2S)-3,3-dimethyl-2-(3-tricyclo[3.1.1.01,5]heptanyloxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid

C48H60ClF3N8O8S — CID 163822074

About trans-(1R,2S)-1-[[(2S,4R)-4-[8-chloro-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-7-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethoxy]quinolin-4-yl]oxy-1-[(2S)-3,3-dimethyl-2-(3-tricyclo[3.1.1.01,5]heptanyloxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid

trans-(1R,2S)-1-[[(2S,4R)-4-[8-chloro-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-7-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethoxy]quinolin-4-yl]oxy-1-[(2S)-3,3-dimethyl-2-(3-tricyclo[3.1.1.01,5]heptanyloxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid (PubChem CID 163822074) has the molecular formula C48H60ClF3N8O8S and a molecular weight of 1001.57 g/mol. Its IUPAC name is trans-(1R,2S)-1-[[(2S,4R)-4-[8-chloro-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-7-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethoxy]quinolin-4-yl]oxy-1-[(2S)-3,3-dimethyl-2-(3-tricyclo[3.1.1.01,5]heptanyloxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: trans-(1R,2S)-1-[[(2S,4R)-4-[8-chloro-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-7-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethoxy]quinolin-4-yl]oxy-1-[(2S)-3,3-dimethyl-2-(3-tricyclo[3.1.1.01,5]heptanyloxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
• PubChem CID: 163822074
• Molecular Formula: C48H60ClF3N8O8S
• Molecular Weight: 1001.57 g/mol
• Exact Mass: 1000.39
• IUPAC Name: trans-(1R,2S)-1-[[(2S,4R)-4-[8-chloro-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-7-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethoxy]quinolin-4-yl]oxy-1-[(2S)-3,3-dimethyl-2-(3-tricyclo[3.1.1.01,5]heptanyloxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
• SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3csc(NC(C)C)n3)nc3c(Cl)c(OCCN4CCN(CC(F)(F)F)CC4)ccc23)CN1C(=O)[C@@H](NC(=O)OC1CC23CC2(C1)C3)C(C)(C)C)C(=O)O
• InChI: InChI=1S/C48H60ClF3N8O8S/c1-7-27-18-47(27,41(63)64)57-39(61)33-16-28(21-60(33)40(62)38(44(4,5)6)56-43(65)68-29-19-45-23-46(45,20-29)24-45)67-35-17-31(32-22-69-42(55-32)53-26(2)3)54-37-30(35)8-9-34(36(37)49)66-15-14-58-10-12-59(13-11-58)25-48(50,51)52/h7-9,17,22,26-29,33,38H,1,10-16,18-21,23-25H2,2-6H3,(H,53,55)(H,56,65)(H,57,61)(H,63,64)/t27-,28-,29?,33+,38-,45?,46?,47-/m1/s1
• InChIKey: NWGNCHCPYBJEKR-HFHHHYHISA-N
• XLogP: 6.97
• TPSA: 187.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1001.57
LogP ≤ 5	6.97
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 trans-(1R,2S)-1-[[(2S,4R)-4-[8-chloro-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-7-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethoxy]quinolin-4-yl]oxy-1-[(2S)-3,3-dimethyl-2-(3-tricyclo[3.1.1.01,5]heptanyloxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?

The IUPAC name of trans-(1R,2S)-1-[[(2S,4R)-4-[8-chloro-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-7-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethoxy]quinolin-4-yl]oxy-1-[(2S)-3,3-dimethyl-2-(3-tricyclo[3.1.1.01,5]heptanyloxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid (CID 163822074) is trans-(1R,2S)-1-[[(2S,4R)-4-[8-chloro-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-7-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethoxy]quinolin-4-yl]oxy-1-[(2S)-3,3-dimethyl-2-(3-tricyclo[3.1.1.01,5]heptanyloxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid.

What is the SMILES notation for trans-(1R,2S)-1-[[(2S,4R)-4-[8-chloro-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-7-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethoxy]quinolin-4-yl]oxy-1-[(2S)-3,3-dimethyl-2-(3-tricyclo[3.1.1.01,5]heptanyloxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?

The canonical SMILES for trans-(1R,2S)-1-[[(2S,4R)-4-[8-chloro-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-7-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethoxy]quinolin-4-yl]oxy-1-[(2S)-3,3-dimethyl-2-(3-tricyclo[3.1.1.01,5]heptanyloxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3csc(NC(C)C)n3)nc3c(Cl)c(OCCN4CCN(CC(F)(F)F)CC4)ccc23)CN1C(=O)[C@@H](NC(=O)OC1CC23CC2(C1)C3)C(C)(C)C)C(=O)O.

What is the InChIKey of trans-(1R,2S)-1-[[(2S,4R)-4-[8-chloro-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-7-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethoxy]quinolin-4-yl]oxy-1-[(2S)-3,3-dimethyl-2-(3-tricyclo[3.1.1.01,5]heptanyloxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?

The InChIKey is NWGNCHCPYBJEKR-HFHHHYHISA-N. The full InChI is InChI=1S/C48H60ClF3N8O8S/c1-7-27-18-47(27,41(63)64)57-39(61)33-16-28(21-60(33)40(62)38(44(4,5)6)56-43(65)68-29-19-45-23-46(45,20-29)24-45)67-35-17-31(32-22-69-42(55-32)53-26(2)3)54-37-30(35)8-9-34(36(37)49)66-15-14-58-10-12-59(13-11-58)25-48(50,51)52/h7-9,17,22,26-29,33,38H,1,10-16,18-21,23-25H2,2-6H3,(H,53,55)(H,56,65)(H,57,61)(H,63,64)/t27-,28-,29?,33+,38-,45?,46?,47-/m1/s1.

What are the key properties of trans-(1R,2S)-1-[[(2S,4R)-4-[8-chloro-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-7-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethoxy]quinolin-4-yl]oxy-1-[(2S)-3,3-dimethyl-2-(3-tricyclo[3.1.1.01,5]heptanyloxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?

trans-(1R,2S)-1-[[(2S,4R)-4-[8-chloro-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-7-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethoxy]quinolin-4-yl]oxy-1-[(2S)-3,3-dimethyl-2-(3-tricyclo[3.1.1.01,5]heptanyloxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid has a molecular weight of 1001.57 g/mol, XLogP of 6.97, 17 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,2S)-1-[[(2S,4R)-4-[8-chloro-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-7-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethoxy]quinolin-4-yl]oxy-1-[(2S)-3,3-dimethyl-2-(3-tricyclo[3.1.1.01,5]heptanyloxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 163822074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).