trans-(1R,2S)-N-cyclopropylsulfonyl-1-[2-[(2S,4R)-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]-4-[(2-pyridin-2-yl-8,9-dihydro-7H-cyclopenta[h]quinolin-4-yl)oxy]pyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxamide

C45H55N5O7S — CID 153040551

About trans-(1R,2S)-N-cyclopropylsulfonyl-1-[2-[(2S,4R)-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]-4-[(2-pyridin-2-yl-8,9-dihydro-7H-cyclopenta[h]quinolin-4-yl)oxy]pyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxamide

trans-(1R,2S)-N-cyclopropylsulfonyl-1-[2-[(2S,4R)-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]-4-[(2-pyridin-2-yl-8,9-dihydro-7H-cyclopenta[h]quinolin-4-yl)oxy]pyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxamide (PubChem CID 153040551) has the molecular formula C45H55N5O7S and a molecular weight of 810.03 g/mol. Its IUPAC name is trans-(1R,2S)-N-cyclopropylsulfonyl-1-[2-[(2S,4R)-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]-4-[(2-pyridin-2-yl-8,9-dihydro-7H-cyclopenta[h]quinolin-4-yl)oxy]pyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: trans-(1R,2S)-N-cyclopropylsulfonyl-1-[2-[(2S,4R)-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]-4-[(2-pyridin-2-yl-8,9-dihydro-7H-cyclopenta[h]quinolin-4-yl)oxy]pyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxamide
• PubChem CID: 153040551
• Molecular Formula: C45H55N5O7S
• Molecular Weight: 810.03 g/mol
• Exact Mass: 809.38
• IUPAC Name: trans-(1R,2S)-N-cyclopropylsulfonyl-1-[2-[(2S,4R)-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]-4-[(2-pyridin-2-yl-8,9-dihydro-7H-cyclopenta[h]quinolin-4-yl)oxy]pyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxamide
• SMILES: C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2cc(-c3ccccn3)nc3c4c(ccc23)CCC4)CN1C(=O)[C@@H](CC(=O)N1CCCCC1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C45H55N5O7S/c1-5-29-25-45(29,43(54)48-58(55,56)31-16-17-31)26-38(51)37-22-30(27-50(37)42(53)34(44(2,3)4)23-40(52)49-20-9-6-10-21-49)57-39-24-36(35-14-7-8-19-46-35)47-41-32-13-11-12-28(32)15-18-33(39)41/h5,7-8,14-15,18-19,24,29-31,34,37H,1,6,9-13,16-17,20-23,25-27H2,2-4H3,(H,48,54)/t29-,30-,34-,37+,45-/m1/s1
• InChIKey: VFPGWMBGBRFIRX-SZVURKHASA-N
• XLogP: 5.96
• TPSA: 155.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	810.03
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2S)-N-cyclopropylsulfonyl-1-[2-[(2S,4R)-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]-4-[(2-pyridin-2-yl-8,9-dihydro-7H-cyclopenta[h]quinolin-4-yl)oxy]pyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxamide?

The IUPAC name of trans-(1R,2S)-N-cyclopropylsulfonyl-1-[2-[(2S,4R)-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]-4-[(2-pyridin-2-yl-8,9-dihydro-7H-cyclopenta[h]quinolin-4-yl)oxy]pyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxamide (CID 153040551) is trans-(1R,2S)-N-cyclopropylsulfonyl-1-[2-[(2S,4R)-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]-4-[(2-pyridin-2-yl-8,9-dihydro-7H-cyclopenta[h]quinolin-4-yl)oxy]pyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxamide.

What is the SMILES notation for trans-(1R,2S)-N-cyclopropylsulfonyl-1-[2-[(2S,4R)-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]-4-[(2-pyridin-2-yl-8,9-dihydro-7H-cyclopenta[h]quinolin-4-yl)oxy]pyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxamide?

The canonical SMILES for trans-(1R,2S)-N-cyclopropylsulfonyl-1-[2-[(2S,4R)-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]-4-[(2-pyridin-2-yl-8,9-dihydro-7H-cyclopenta[h]quinolin-4-yl)oxy]pyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxamide is C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2cc(-c3ccccn3)nc3c4c(ccc23)CCC4)CN1C(=O)[C@@H](CC(=O)N1CCCCC1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of trans-(1R,2S)-N-cyclopropylsulfonyl-1-[2-[(2S,4R)-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]-4-[(2-pyridin-2-yl-8,9-dihydro-7H-cyclopenta[h]quinolin-4-yl)oxy]pyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxamide?

The InChIKey is VFPGWMBGBRFIRX-SZVURKHASA-N. The full InChI is InChI=1S/C45H55N5O7S/c1-5-29-25-45(29,43(54)48-58(55,56)31-16-17-31)26-38(51)37-22-30(27-50(37)42(53)34(44(2,3)4)23-40(52)49-20-9-6-10-21-49)57-39-24-36(35-14-7-8-19-46-35)47-41-32-13-11-12-28(32)15-18-33(39)41/h5,7-8,14-15,18-19,24,29-31,34,37H,1,6,9-13,16-17,20-23,25-27H2,2-4H3,(H,48,54)/t29-,30-,34-,37+,45-/m1/s1.

What are the key properties of trans-(1R,2S)-N-cyclopropylsulfonyl-1-[2-[(2S,4R)-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]-4-[(2-pyridin-2-yl-8,9-dihydro-7H-cyclopenta[h]quinolin-4-yl)oxy]pyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxamide?

trans-(1R,2S)-N-cyclopropylsulfonyl-1-[2-[(2S,4R)-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]-4-[(2-pyridin-2-yl-8,9-dihydro-7H-cyclopenta[h]quinolin-4-yl)oxy]pyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxamide has a molecular weight of 810.03 g/mol, XLogP of 5.96, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,2S)-N-cyclopropylsulfonyl-1-[2-[(2S,4R)-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]-4-[(2-pyridin-2-yl-8,9-dihydro-7H-cyclopenta[h]quinolin-4-yl)oxy]pyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxamide is sourced from PubChem (CID 153040551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).