trans-(1R,2S)-1-[2-[(1R,3S,8aR)-6-[(2R)-butan-2-yl]-1-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-3-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide

C40H50N4O7S2 — CID 58289597

About trans-(1R,2S)-1-[2-[(1R,3S,8aR)-6-[(2R)-butan-2-yl]-1-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-3-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide

trans-(1R,2S)-1-[2-[(1R,3S,8aR)-6-[(2R)-butan-2-yl]-1-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-3-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide (PubChem CID 58289597) has the molecular formula C40H50N4O7S2 and a molecular weight of 763.00 g/mol. Its IUPAC name is trans-(1R,2S)-1-[2-[(1R,3S,8aR)-6-[(2R)-butan-2-yl]-1-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-3-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: trans-(1R,2S)-1-[2-[(1R,3S,8aR)-6-[(2R)-butan-2-yl]-1-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-3-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide
• PubChem CID: 58289597
• Molecular Formula: C40H50N4O7S2
• Molecular Weight: 763.00 g/mol
• Exact Mass: 762.31
• IUPAC Name: trans-(1R,2S)-1-[2-[(1R,3S,8aR)-6-[(2R)-butan-2-yl]-1-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-3-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide
• SMILES: C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2cc(-c3nc(C(C)C)cs3)nc3c(C)c(OC)ccc23)[C@H]2CCC([C@H](C)CC)C(=O)N21)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C40H50N4O7S2/c1-8-22(5)26-12-14-30-35(51-34-16-28(37-42-29(20-52-37)21(3)4)41-36-23(6)33(50-7)15-13-27(34)36)17-31(44(30)38(26)46)32(45)19-40(18-24(40)9-2)39(47)43-53(48,49)25-10-11-25/h9,13,15-16,20-22,24-26,30-31,35H,2,8,10-12,14,17-19H2,1,3-7H3,(H,43,47)/t22-,24-,26?,30-,31+,35-,40-/m1/s1
• InChIKey: JEMNZDJVHFBBTJ-NOBVEGMBSA-N
• XLogP: 6.73
• TPSA: 144.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	763.00
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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-[2-[(1R,3S,8aR)-6-[(2R)-butan-2-yl]-1-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-3-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide?

The IUPAC name of trans-(1R,2S)-1-[2-[(1R,3S,8aR)-6-[(2R)-butan-2-yl]-1-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-3-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide (CID 58289597) is trans-(1R,2S)-1-[2-[(1R,3S,8aR)-6-[(2R)-butan-2-yl]-1-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-3-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide.

What is the SMILES notation for trans-(1R,2S)-1-[2-[(1R,3S,8aR)-6-[(2R)-butan-2-yl]-1-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-3-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide?

The canonical SMILES for trans-(1R,2S)-1-[2-[(1R,3S,8aR)-6-[(2R)-butan-2-yl]-1-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-3-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide is C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2cc(-c3nc(C(C)C)cs3)nc3c(C)c(OC)ccc23)[C@H]2CCC([C@H](C)CC)C(=O)N21)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of trans-(1R,2S)-1-[2-[(1R,3S,8aR)-6-[(2R)-butan-2-yl]-1-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-3-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide?

The InChIKey is JEMNZDJVHFBBTJ-NOBVEGMBSA-N. The full InChI is InChI=1S/C40H50N4O7S2/c1-8-22(5)26-12-14-30-35(51-34-16-28(37-42-29(20-52-37)21(3)4)41-36-23(6)33(50-7)15-13-27(34)36)17-31(44(30)38(26)46)32(45)19-40(18-24(40)9-2)39(47)43-53(48,49)25-10-11-25/h9,13,15-16,20-22,24-26,30-31,35H,2,8,10-12,14,17-19H2,1,3-7H3,(H,43,47)/t22-,24-,26?,30-,31+,35-,40-/m1/s1.

What are the key properties of trans-(1R,2S)-1-[2-[(1R,3S,8aR)-6-[(2R)-butan-2-yl]-1-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-3-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide?

trans-(1R,2S)-1-[2-[(1R,3S,8aR)-6-[(2R)-butan-2-yl]-1-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-3-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide has a molecular weight of 763.00 g/mol, XLogP of 6.73, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,2S)-1-[2-[(1R,3S,8aR)-6-[(2R)-butan-2-yl]-1-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-3-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide is sourced from PubChem (CID 58289597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).