trans-(1R,2S)-1-[[(1R,2R,4S)-2-[(3S)-3-[[(1S)-1-cyclohexyl-2-oxobutyl]carbamoyl]-4,4-dimethylpentanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxycyclopentanecarbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid

C46H57N3O8 — CID 149220264

About trans-(1R,2S)-1-[[(1R,2R,4S)-2-[(3S)-3-[[(1S)-1-cyclohexyl-2-oxobutyl]carbamoyl]-4,4-dimethylpentanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxycyclopentanecarbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid

trans-(1R,2S)-1-[[(1R,2R,4S)-2-[(3S)-3-[[(1S)-1-cyclohexyl-2-oxobutyl]carbamoyl]-4,4-dimethylpentanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxycyclopentanecarbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid (PubChem CID 149220264) has the molecular formula C46H57N3O8 and a molecular weight of 779.98 g/mol. Its IUPAC name is trans-(1R,2S)-1-[[(1R,2R,4S)-2-[(3S)-3-[[(1S)-1-cyclohexyl-2-oxobutyl]carbamoyl]-4,4-dimethylpentanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxycyclopentanecarbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: trans-(1R,2S)-1-[[(1R,2R,4S)-2-[(3S)-3-[[(1S)-1-cyclohexyl-2-oxobutyl]carbamoyl]-4,4-dimethylpentanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxycyclopentanecarbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
• PubChem CID: 149220264
• Molecular Formula: C46H57N3O8
• Molecular Weight: 779.98 g/mol
• Exact Mass: 779.41
• IUPAC Name: trans-(1R,2S)-1-[[(1R,2R,4S)-2-[(3S)-3-[[(1S)-1-cyclohexyl-2-oxobutyl]carbamoyl]-4,4-dimethylpentanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxycyclopentanecarbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
• SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)C[C@H]1C(=O)C[C@H](C(=O)N[C@H](C(=O)CC)C1CCCCC1)C(C)(C)C)C(=O)O
• InChI: InChI=1S/C46H57N3O8/c1-7-29-26-46(29,44(54)55)49-42(52)34-22-31(57-40-25-36(27-15-11-9-12-16-27)47-37-23-30(56-6)19-20-32(37)40)21-33(34)39(51)24-35(45(3,4)5)43(53)48-41(38(50)8-2)28-17-13-10-14-18-28/h7,9,11-12,15-16,19-20,23,25,28-29,31,33-35,41H,1,8,10,13-14,17-18,21-22,24,26H2,2-6H3,(H,48,53)(H,49,52)(H,54,55)/t29-,31+,33-,34-,35-,41+,46-/m1/s1
• InChIKey: XIHORPMJZQPHDI-GDHXPOHISA-N
• XLogP: 7.50
• TPSA: 160.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	779.98
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-[[(1R,2R,4S)-2-[(3S)-3-[[(1S)-1-cyclohexyl-2-oxobutyl]carbamoyl]-4,4-dimethylpentanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxycyclopentanecarbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?

The IUPAC name of trans-(1R,2S)-1-[[(1R,2R,4S)-2-[(3S)-3-[[(1S)-1-cyclohexyl-2-oxobutyl]carbamoyl]-4,4-dimethylpentanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxycyclopentanecarbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid (CID 149220264) is trans-(1R,2S)-1-[[(1R,2R,4S)-2-[(3S)-3-[[(1S)-1-cyclohexyl-2-oxobutyl]carbamoyl]-4,4-dimethylpentanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxycyclopentanecarbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid.

What is the SMILES notation for trans-(1R,2S)-1-[[(1R,2R,4S)-2-[(3S)-3-[[(1S)-1-cyclohexyl-2-oxobutyl]carbamoyl]-4,4-dimethylpentanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxycyclopentanecarbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?

The canonical SMILES for trans-(1R,2S)-1-[[(1R,2R,4S)-2-[(3S)-3-[[(1S)-1-cyclohexyl-2-oxobutyl]carbamoyl]-4,4-dimethylpentanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxycyclopentanecarbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)C[C@H]1C(=O)C[C@H](C(=O)N[C@H](C(=O)CC)C1CCCCC1)C(C)(C)C)C(=O)O.

What is the InChIKey of trans-(1R,2S)-1-[[(1R,2R,4S)-2-[(3S)-3-[[(1S)-1-cyclohexyl-2-oxobutyl]carbamoyl]-4,4-dimethylpentanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxycyclopentanecarbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?

The InChIKey is XIHORPMJZQPHDI-GDHXPOHISA-N. The full InChI is InChI=1S/C46H57N3O8/c1-7-29-26-46(29,44(54)55)49-42(52)34-22-31(57-40-25-36(27-15-11-9-12-16-27)47-37-23-30(56-6)19-20-32(37)40)21-33(34)39(51)24-35(45(3,4)5)43(53)48-41(38(50)8-2)28-17-13-10-14-18-28/h7,9,11-12,15-16,19-20,23,25,28-29,31,33-35,41H,1,8,10,13-14,17-18,21-22,24,26H2,2-6H3,(H,48,53)(H,49,52)(H,54,55)/t29-,31+,33-,34-,35-,41+,46-/m1/s1.

What are the key properties of trans-(1R,2S)-1-[[(1R,2R,4S)-2-[(3S)-3-[[(1S)-1-cyclohexyl-2-oxobutyl]carbamoyl]-4,4-dimethylpentanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxycyclopentanecarbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?

trans-(1R,2S)-1-[[(1R,2R,4S)-2-[(3S)-3-[[(1S)-1-cyclohexyl-2-oxobutyl]carbamoyl]-4,4-dimethylpentanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxycyclopentanecarbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid has a molecular weight of 779.98 g/mol, XLogP of 7.50, 16 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,2S)-1-[[(1R,2R,4S)-2-[(3S)-3-[[(1S)-1-cyclohexyl-2-oxobutyl]carbamoyl]-4,4-dimethylpentanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxycyclopentanecarbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 149220264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).