trans-(1R,2R)-1-[[(2S,4R)-4-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-(1H-1,2,4-triazol-5-ylsulfanyl)quinolin-4-yl]oxy-1-[(2S)-2-[[(3R)-3,4-dimethylcyclopentyl]oxycarbonylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid

C42H57ClN8O9S — CID 71276923

About trans-(1R,2R)-1-[[(2S,4R)-4-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-(1H-1,2,4-triazol-5-ylsulfanyl)quinolin-4-yl]oxy-1-[(2S)-2-[[(3R)-3,4-dimethylcyclopentyl]oxycarbonylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid

trans-(1R,2R)-1-[[(2S,4R)-4-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-(1H-1,2,4-triazol-5-ylsulfanyl)quinolin-4-yl]oxy-1-[(2S)-2-[[(3R)-3,4-dimethylcyclopentyl]oxycarbonylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid (PubChem CID 71276923) has the molecular formula C42H57ClN8O9S and a molecular weight of 885.48 g/mol. Its IUPAC name is trans-(1R,2R)-1-[[(2S,4R)-4-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-(1H-1,2,4-triazol-5-ylsulfanyl)quinolin-4-yl]oxy-1-[(2S)-2-[[(3R)-3,4-dimethylcyclopentyl]oxycarbonylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: trans-(1R,2R)-1-[[(2S,4R)-4-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-(1H-1,2,4-triazol-5-ylsulfanyl)quinolin-4-yl]oxy-1-[(2S)-2-[[(3R)-3,4-dimethylcyclopentyl]oxycarbonylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid
• PubChem CID: 71276923
• Molecular Formula: C42H57ClN8O9S
• Molecular Weight: 885.48 g/mol
• Exact Mass: 884.37
• IUPAC Name: trans-(1R,2R)-1-[[(2S,4R)-4-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-(1H-1,2,4-triazol-5-ylsulfanyl)quinolin-4-yl]oxy-1-[(2S)-2-[[(3R)-3,4-dimethylcyclopentyl]oxycarbonylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid
• SMILES: CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(Sc3ncn[nH]3)nc3c(Cl)c(OCCN4CCOCC4)ccc23)CN1C(=O)[C@@H](NC(=O)OC1CC(C)[C@H](C)C1)C(C)(C)C)C(=O)O
• InChI: InChI=1S/C42H57ClN8O9S/c1-7-25-20-42(25,38(54)55)48-36(52)29-18-27(21-51(29)37(53)35(41(4,5)6)47-40(56)60-26-16-23(2)24(3)17-26)59-31-19-32(61-39-44-22-45-49-39)46-34-28(31)8-9-30(33(34)43)58-15-12-50-10-13-57-14-11-50/h8-9,19,22-27,29,35H,7,10-18,20-21H2,1-6H3,(H,47,56)(H,48,52)(H,54,55)(H,44,45,49)/t23-,24?,25-,26?,27-,29+,35-,42-/m1/s1
• InChIKey: AHPYRQHDRBFFOJ-QQGVAWQWSA-N
• XLogP: 5.16
• TPSA: 210.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	885.48
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-1-[[(2S,4R)-4-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-(1H-1,2,4-triazol-5-ylsulfanyl)quinolin-4-yl]oxy-1-[(2S)-2-[[(3R)-3,4-dimethylcyclopentyl]oxycarbonylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid?

The IUPAC name of trans-(1R,2R)-1-[[(2S,4R)-4-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-(1H-1,2,4-triazol-5-ylsulfanyl)quinolin-4-yl]oxy-1-[(2S)-2-[[(3R)-3,4-dimethylcyclopentyl]oxycarbonylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid (CID 71276923) is trans-(1R,2R)-1-[[(2S,4R)-4-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-(1H-1,2,4-triazol-5-ylsulfanyl)quinolin-4-yl]oxy-1-[(2S)-2-[[(3R)-3,4-dimethylcyclopentyl]oxycarbonylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid.

What is the SMILES notation for trans-(1R,2R)-1-[[(2S,4R)-4-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-(1H-1,2,4-triazol-5-ylsulfanyl)quinolin-4-yl]oxy-1-[(2S)-2-[[(3R)-3,4-dimethylcyclopentyl]oxycarbonylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid?

The canonical SMILES for trans-(1R,2R)-1-[[(2S,4R)-4-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-(1H-1,2,4-triazol-5-ylsulfanyl)quinolin-4-yl]oxy-1-[(2S)-2-[[(3R)-3,4-dimethylcyclopentyl]oxycarbonylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid is CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(Sc3ncn[nH]3)nc3c(Cl)c(OCCN4CCOCC4)ccc23)CN1C(=O)[C@@H](NC(=O)OC1CC(C)[C@H](C)C1)C(C)(C)C)C(=O)O.

What is the InChIKey of trans-(1R,2R)-1-[[(2S,4R)-4-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-(1H-1,2,4-triazol-5-ylsulfanyl)quinolin-4-yl]oxy-1-[(2S)-2-[[(3R)-3,4-dimethylcyclopentyl]oxycarbonylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid?

The InChIKey is AHPYRQHDRBFFOJ-QQGVAWQWSA-N. The full InChI is InChI=1S/C42H57ClN8O9S/c1-7-25-20-42(25,38(54)55)48-36(52)29-18-27(21-51(29)37(53)35(41(4,5)6)47-40(56)60-26-16-23(2)24(3)17-26)59-31-19-32(61-39-44-22-45-49-39)46-34-28(31)8-9-30(33(34)43)58-15-12-50-10-13-57-14-11-50/h8-9,19,22-27,29,35H,7,10-18,20-21H2,1-6H3,(H,47,56)(H,48,52)(H,54,55)(H,44,45,49)/t23-,24?,25-,26?,27-,29+,35-,42-/m1/s1.

What are the key properties of trans-(1R,2R)-1-[[(2S,4R)-4-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-(1H-1,2,4-triazol-5-ylsulfanyl)quinolin-4-yl]oxy-1-[(2S)-2-[[(3R)-3,4-dimethylcyclopentyl]oxycarbonylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid?

trans-(1R,2R)-1-[[(2S,4R)-4-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-(1H-1,2,4-triazol-5-ylsulfanyl)quinolin-4-yl]oxy-1-[(2S)-2-[[(3R)-3,4-dimethylcyclopentyl]oxycarbonylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid has a molecular weight of 885.48 g/mol, XLogP of 5.16, 15 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,2R)-1-[[(2S,4R)-4-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-(1H-1,2,4-triazol-5-ylsulfanyl)quinolin-4-yl]oxy-1-[(2S)-2-[[(3R)-3,4-dimethylcyclopentyl]oxycarbonylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 71276923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).