trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]butanoyl]-4-(5-methoxy-1,3-dihydrobenzo[de]isoquinolin-2-yl)pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid

C36H48N4O7 — CID 25166073

About trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]butanoyl]-4-(5-methoxy-1,3-dihydrobenzo[de]isoquinolin-2-yl)pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid

trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]butanoyl]-4-(5-methoxy-1,3-dihydrobenzo[de]isoquinolin-2-yl)pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid (PubChem CID 25166073) has the molecular formula C36H48N4O7 and a molecular weight of 648.80 g/mol. Its IUPAC name is trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]butanoyl]-4-(5-methoxy-1,3-dihydrobenzo[de]isoquinolin-2-yl)pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]butanoyl]-4-(5-methoxy-1,3-dihydrobenzo[de]isoquinolin-2-yl)pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
• PubChem CID: 25166073
• Molecular Formula: C36H48N4O7
• Molecular Weight: 648.80 g/mol
• Exact Mass: 648.35
• IUPAC Name: trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]butanoyl]-4-(5-methoxy-1,3-dihydrobenzo[de]isoquinolin-2-yl)pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
• SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](N2Cc3cccc4cc(OC)cc(c34)C2)CN1C(=O)[C@@H](NCC(=O)OC(C)(C)C)C(C)(C)C)C(=O)O
• InChI: InChI=1S/C36H48N4O7/c1-9-24-16-36(24,33(44)45)38-31(42)27-15-25(39-18-22-12-10-11-21-13-26(46-8)14-23(19-39)29(21)22)20-40(27)32(43)30(34(2,3)4)37-17-28(41)47-35(5,6)7/h9-14,24-25,27,30,37H,1,15-20H2,2-8H3,(H,38,42)(H,44,45)/t24-,25-,27+,30-,36-/m1/s1
• InChIKey: NGGNPHHBIQSZOZ-IMRRITCRSA-N
• XLogP: 3.62
• TPSA: 137.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	648.80
LogP ≤ 5	3.62
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-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]butanoyl]-4-(5-methoxy-1,3-dihydrobenzo[de]isoquinolin-2-yl)pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?

The IUPAC name of trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]butanoyl]-4-(5-methoxy-1,3-dihydrobenzo[de]isoquinolin-2-yl)pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid (CID 25166073) is trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]butanoyl]-4-(5-methoxy-1,3-dihydrobenzo[de]isoquinolin-2-yl)pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid.

What is the SMILES notation for trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]butanoyl]-4-(5-methoxy-1,3-dihydrobenzo[de]isoquinolin-2-yl)pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?

The canonical SMILES for trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]butanoyl]-4-(5-methoxy-1,3-dihydrobenzo[de]isoquinolin-2-yl)pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](N2Cc3cccc4cc(OC)cc(c34)C2)CN1C(=O)[C@@H](NCC(=O)OC(C)(C)C)C(C)(C)C)C(=O)O.

What is the InChIKey of trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]butanoyl]-4-(5-methoxy-1,3-dihydrobenzo[de]isoquinolin-2-yl)pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?

The InChIKey is NGGNPHHBIQSZOZ-IMRRITCRSA-N. The full InChI is InChI=1S/C36H48N4O7/c1-9-24-16-36(24,33(44)45)38-31(42)27-15-25(39-18-22-12-10-11-21-13-26(46-8)14-23(19-39)29(21)22)20-40(27)32(43)30(34(2,3)4)37-17-28(41)47-35(5,6)7/h9-14,24-25,27,30,37H,1,15-20H2,2-8H3,(H,38,42)(H,44,45)/t24-,25-,27+,30-,36-/m1/s1.

What are the key properties of trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]butanoyl]-4-(5-methoxy-1,3-dihydrobenzo[de]isoquinolin-2-yl)pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?

trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]butanoyl]-4-(5-methoxy-1,3-dihydrobenzo[de]isoquinolin-2-yl)pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid has a molecular weight of 648.80 g/mol, XLogP of 3.62, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]butanoyl]-4-(5-methoxy-1,3-dihydrobenzo[de]isoquinolin-2-yl)pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 25166073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).