trans-(1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-(1,3-benzoxazol-2-ylamino)non-8-enoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenyl-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide

C49H58N6O8S2 — CID 58177181

About trans-(1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-(1,3-benzoxazol-2-ylamino)non-8-enoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenyl-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide

trans-(1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-(1,3-benzoxazol-2-ylamino)non-8-enoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenyl-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide (PubChem CID 58177181) has the molecular formula C49H58N6O8S2 and a molecular weight of 923.17 g/mol. Its IUPAC name is trans-(1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-(1,3-benzoxazol-2-ylamino)non-8-enoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenyl-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: trans-(1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-(1,3-benzoxazol-2-ylamino)non-8-enoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenyl-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide
• PubChem CID: 58177181
• Molecular Formula: C49H58N6O8S2
• Molecular Weight: 923.17 g/mol
• Exact Mass: 922.38
• IUPAC Name: trans-(1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-(1,3-benzoxazol-2-ylamino)non-8-enoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenyl-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide
• SMILES: C=CCCCCC[C@H](Nc1nc2ccccc2o1)C(=O)N1C[C@H](Oc2cc(-c3nc(C(C)C)cs3)nc3c(C)c(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/C49H58N6O8S2/c1-8-10-11-12-13-17-35(53-47-52-34-16-14-15-18-41(34)63-47)45(57)55-27-32(23-38(55)39(56)26-49(25-31(49)9-2)46(58)54-65(59,60)48(6)21-22-48)62-42-24-36(44-51-37(28-64-44)29(3)4)50-43-30(5)40(61-7)20-19-33(42)43/h8-9,14-16,18-20,24,28-29,31-32,35,38H,1-2,10-13,17,21-23,25-27H2,3-7H3,(H,52,53)(H,54,58)/t31-,32-,35+,38+,49-/m1/s1
• InChIKey: BJISCKFHWUCWRS-NIJROZNOSA-N
• XLogP: 9.06
• TPSA: 182.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 21
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	923.17
LogP ≤ 5	9.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

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)-1-[2-[(2S,4R)-1-[(2S)-2-(1,3-benzoxazol-2-ylamino)non-8-enoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenyl-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide?

The IUPAC name of trans-(1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-(1,3-benzoxazol-2-ylamino)non-8-enoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenyl-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide (CID 58177181) is trans-(1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-(1,3-benzoxazol-2-ylamino)non-8-enoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenyl-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide.

What is the SMILES notation for trans-(1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-(1,3-benzoxazol-2-ylamino)non-8-enoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenyl-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide?

The canonical SMILES for trans-(1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-(1,3-benzoxazol-2-ylamino)non-8-enoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenyl-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide is C=CCCCCC[C@H](Nc1nc2ccccc2o1)C(=O)N1C[C@H](Oc2cc(-c3nc(C(C)C)cs3)nc3c(C)c(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)-1-[2-[(2S,4R)-1-[(2S)-2-(1,3-benzoxazol-2-ylamino)non-8-enoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenyl-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide?

The InChIKey is BJISCKFHWUCWRS-NIJROZNOSA-N. The full InChI is InChI=1S/C49H58N6O8S2/c1-8-10-11-12-13-17-35(53-47-52-34-16-14-15-18-41(34)63-47)45(57)55-27-32(23-38(55)39(56)26-49(25-31(49)9-2)46(58)54-65(59,60)48(6)21-22-48)62-42-24-36(44-51-37(28-64-44)29(3)4)50-43-30(5)40(61-7)20-19-33(42)43/h8-9,14-16,18-20,24,28-29,31-32,35,38H,1-2,10-13,17,21-23,25-27H2,3-7H3,(H,52,53)(H,54,58)/t31-,32-,35+,38+,49-/m1/s1.

What are the key properties of trans-(1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-(1,3-benzoxazol-2-ylamino)non-8-enoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenyl-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide?

trans-(1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-(1,3-benzoxazol-2-ylamino)non-8-enoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenyl-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide has a molecular weight of 923.17 g/mol, XLogP of 9.06, 21 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-(1,3-benzoxazol-2-ylamino)non-8-enoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenyl-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide is sourced from PubChem (CID 58177181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).