trans-(1R,2S)-2-ethenyl-1-[2-[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[(2S)-2-(3-methylanilino)non-8-enoyl]pyrrolidin-2-yl]-2-oxoethyl]-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide

C48H56N4O7S — CID 58176529

About trans-(1R,2S)-2-ethenyl-1-[2-[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[(2S)-2-(3-methylanilino)non-8-enoyl]pyrrolidin-2-yl]-2-oxoethyl]-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide

trans-(1R,2S)-2-ethenyl-1-[2-[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[(2S)-2-(3-methylanilino)non-8-enoyl]pyrrolidin-2-yl]-2-oxoethyl]-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide (PubChem CID 58176529) has the molecular formula C48H56N4O7S and a molecular weight of 833.06 g/mol. Its IUPAC name is trans-(1R,2S)-2-ethenyl-1-[2-[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[(2S)-2-(3-methylanilino)non-8-enoyl]pyrrolidin-2-yl]-2-oxoethyl]-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: trans-(1R,2S)-2-ethenyl-1-[2-[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[(2S)-2-(3-methylanilino)non-8-enoyl]pyrrolidin-2-yl]-2-oxoethyl]-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide
• PubChem CID: 58176529
• Molecular Formula: C48H56N4O7S
• Molecular Weight: 833.06 g/mol
• Exact Mass: 832.39
• IUPAC Name: trans-(1R,2S)-2-ethenyl-1-[2-[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[(2S)-2-(3-methylanilino)non-8-enoyl]pyrrolidin-2-yl]-2-oxoethyl]-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide
• SMILES: C=CCCCCC[C@H](Nc1cccc(C)c1)C(=O)N1C[C@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)C[C@H]1C(=O)C[C@]1(C(=O)NS(=O)(=O)C2(C)CC2)C[C@H]1C=C
• InChI: InChI=1S/C48H56N4O7S/c1-6-8-9-10-14-20-39(49-35-19-15-16-32(3)25-35)45(54)52-31-37(59-44-28-40(33-17-12-11-13-18-33)50-41-26-36(58-5)21-22-38(41)44)27-42(52)43(53)30-48(29-34(48)7-2)46(55)51-60(56,57)47(4)23-24-47/h6-7,11-13,15-19,21-22,25-26,28,34,37,39,42,49H,1-2,8-10,14,20,23-24,27,29-31H2,3-5H3,(H,51,55)/t34-,37-,39+,42+,48-/m1/s1
• InChIKey: HUVRXBXCSFQMNK-DMZWGTFOSA-N
• XLogP: 8.33
• TPSA: 144.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	833.06
LogP ≤ 5	8.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2S)-2-ethenyl-1-[2-[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[(2S)-2-(3-methylanilino)non-8-enoyl]pyrrolidin-2-yl]-2-oxoethyl]-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide?

The IUPAC name of trans-(1R,2S)-2-ethenyl-1-[2-[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[(2S)-2-(3-methylanilino)non-8-enoyl]pyrrolidin-2-yl]-2-oxoethyl]-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide (CID 58176529) is trans-(1R,2S)-2-ethenyl-1-[2-[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[(2S)-2-(3-methylanilino)non-8-enoyl]pyrrolidin-2-yl]-2-oxoethyl]-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide.

What is the SMILES notation for trans-(1R,2S)-2-ethenyl-1-[2-[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[(2S)-2-(3-methylanilino)non-8-enoyl]pyrrolidin-2-yl]-2-oxoethyl]-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide?

The canonical SMILES for trans-(1R,2S)-2-ethenyl-1-[2-[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[(2S)-2-(3-methylanilino)non-8-enoyl]pyrrolidin-2-yl]-2-oxoethyl]-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide is C=CCCCCC[C@H](Nc1cccc(C)c1)C(=O)N1C[C@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)C[C@H]1C(=O)C[C@]1(C(=O)NS(=O)(=O)C2(C)CC2)C[C@H]1C=C.

What is the InChIKey of trans-(1R,2S)-2-ethenyl-1-[2-[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[(2S)-2-(3-methylanilino)non-8-enoyl]pyrrolidin-2-yl]-2-oxoethyl]-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide?

The InChIKey is HUVRXBXCSFQMNK-DMZWGTFOSA-N. The full InChI is InChI=1S/C48H56N4O7S/c1-6-8-9-10-14-20-39(49-35-19-15-16-32(3)25-35)45(54)52-31-37(59-44-28-40(33-17-12-11-13-18-33)50-41-26-36(58-5)21-22-38(41)44)27-42(52)43(53)30-48(29-34(48)7-2)46(55)51-60(56,57)47(4)23-24-47/h6-7,11-13,15-19,21-22,25-26,28,34,37,39,42,49H,1-2,8-10,14,20,23-24,27,29-31H2,3-5H3,(H,51,55)/t34-,37-,39+,42+,48-/m1/s1.

What are the key properties of trans-(1R,2S)-2-ethenyl-1-[2-[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[(2S)-2-(3-methylanilino)non-8-enoyl]pyrrolidin-2-yl]-2-oxoethyl]-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide?

trans-(1R,2S)-2-ethenyl-1-[2-[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[(2S)-2-(3-methylanilino)non-8-enoyl]pyrrolidin-2-yl]-2-oxoethyl]-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide has a molecular weight of 833.06 g/mol, XLogP of 8.33, 20 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,2S)-2-ethenyl-1-[2-[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[(2S)-2-(3-methylanilino)non-8-enoyl]pyrrolidin-2-yl]-2-oxoethyl]-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide is sourced from PubChem (CID 58176529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).