trans-methyl (1R,2R)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-(2-nitroanilino)butanoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylate

C41H50N6O8S — CID 59319394

About trans-methyl (1R,2R)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-(2-nitroanilino)butanoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylate

trans-methyl (1R,2R)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-(2-nitroanilino)butanoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylate (PubChem CID 59319394) has the molecular formula C41H50N6O8S and a molecular weight of 786.95 g/mol. Its IUPAC name is trans-methyl (1R,2R)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-(2-nitroanilino)butanoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: trans-methyl (1R,2R)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-(2-nitroanilino)butanoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylate
• PubChem CID: 59319394
• Molecular Formula: C41H50N6O8S
• Molecular Weight: 786.95 g/mol
• Exact Mass: 786.34
• IUPAC Name: trans-methyl (1R,2R)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-(2-nitroanilino)butanoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylate
• SMILES: CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3nc(C(C)C)cs3)nc3c(C)c(OC)ccc23)CN1C(=O)[C@@H](Nc1ccccc1[N+](=O)[O-])C(C)(C)C)C(=O)OC
• InChI: InChI=1S/C41H50N6O8S/c1-10-24-19-41(24,39(50)54-9)45-36(48)31-17-25(20-46(31)38(49)35(40(5,6)7)43-27-13-11-12-14-30(27)47(51)52)55-33-18-28(37-44-29(21-56-37)22(2)3)42-34-23(4)32(53-8)16-15-26(33)34/h11-16,18,21-22,24-25,31,35,43H,10,17,19-20H2,1-9H3,(H,45,48)/t24-,25-,31+,35-,41-/m1/s1
• InChIKey: FBOGLHRSYKWOHA-NJKRRRIOSA-N
• XLogP: 7.04
• TPSA: 175.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	786.95
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of trans-methyl (1R,2R)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-(2-nitroanilino)butanoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylate?

The IUPAC name of trans-methyl (1R,2R)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-(2-nitroanilino)butanoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylate (CID 59319394) is trans-methyl (1R,2R)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-(2-nitroanilino)butanoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylate.

What is the SMILES notation for trans-methyl (1R,2R)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-(2-nitroanilino)butanoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylate?

The canonical SMILES for trans-methyl (1R,2R)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-(2-nitroanilino)butanoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylate is CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3nc(C(C)C)cs3)nc3c(C)c(OC)ccc23)CN1C(=O)[C@@H](Nc1ccccc1[N+](=O)[O-])C(C)(C)C)C(=O)OC.

What is the InChIKey of trans-methyl (1R,2R)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-(2-nitroanilino)butanoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylate?

The InChIKey is FBOGLHRSYKWOHA-NJKRRRIOSA-N. The full InChI is InChI=1S/C41H50N6O8S/c1-10-24-19-41(24,39(50)54-9)45-36(48)31-17-25(20-46(31)38(49)35(40(5,6)7)43-27-13-11-12-14-30(27)47(51)52)55-33-18-28(37-44-29(21-56-37)22(2)3)42-34-23(4)32(53-8)16-15-26(33)34/h11-16,18,21-22,24-25,31,35,43H,10,17,19-20H2,1-9H3,(H,45,48)/t24-,25-,31+,35-,41-/m1/s1.

What are the key properties of trans-methyl (1R,2R)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-(2-nitroanilino)butanoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylate?

trans-methyl (1R,2R)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-(2-nitroanilino)butanoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylate has a molecular weight of 786.95 g/mol, XLogP of 7.04, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for trans-methyl (1R,2R)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-(2-nitroanilino)butanoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylate is sourced from PubChem (CID 59319394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).