trans-(1R,2S)-1-[[(2S)-1-[(2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid

C35H41N5O8 — CID 123667819

About trans-(1R,2S)-1-[[(2S)-1-[(2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid

trans-(1R,2S)-1-[[(2S)-1-[(2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid (PubChem CID 123667819) has the molecular formula C35H41N5O8 and a molecular weight of 659.74 g/mol. Its IUPAC name is trans-(1R,2S)-1-[[(2S)-1-[(2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: trans-(1R,2S)-1-[[(2S)-1-[(2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
• PubChem CID: 123667819
• Molecular Formula: C35H41N5O8
• Molecular Weight: 659.74 g/mol
• Exact Mass: 659.30
• IUPAC Name: trans-(1R,2S)-1-[[(2S)-1-[(2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
• SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1CC(Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)CN1C(=O)[C@H](CN)NC(=O)OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C35H41N5O8/c1-6-21-17-35(21,32(43)44)39-30(41)28-15-23(19-40(28)31(42)27(18-36)38-33(45)48-34(2,3)4)47-29-16-25(20-10-8-7-9-11-20)37-26-14-22(46-5)12-13-24(26)29/h6-14,16,21,23,27-28H,1,15,17-19,36H2,2-5H3,(H,38,45)(H,39,41)(H,43,44)/t21-,23?,27+,28+,35-/m1/s1
• InChIKey: URKAGUPBIADIHG-KNFILUJZSA-N
• XLogP: 3.26
• TPSA: 182.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	659.74
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	4
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)-1-[[(2S)-1-[(2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?

The IUPAC name of trans-(1R,2S)-1-[[(2S)-1-[(2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid (CID 123667819) is trans-(1R,2S)-1-[[(2S)-1-[(2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid.

What is the SMILES notation for trans-(1R,2S)-1-[[(2S)-1-[(2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?

The canonical SMILES for trans-(1R,2S)-1-[[(2S)-1-[(2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1CC(Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)CN1C(=O)[C@H](CN)NC(=O)OC(C)(C)C)C(=O)O.

What is the InChIKey of trans-(1R,2S)-1-[[(2S)-1-[(2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?

The InChIKey is URKAGUPBIADIHG-KNFILUJZSA-N. The full InChI is InChI=1S/C35H41N5O8/c1-6-21-17-35(21,32(43)44)39-30(41)28-15-23(19-40(28)31(42)27(18-36)38-33(45)48-34(2,3)4)47-29-16-25(20-10-8-7-9-11-20)37-26-14-22(46-5)12-13-24(26)29/h6-14,16,21,23,27-28H,1,15,17-19,36H2,2-5H3,(H,38,45)(H,39,41)(H,43,44)/t21-,23?,27+,28+,35-/m1/s1.

What are the key properties of trans-(1R,2S)-1-[[(2S)-1-[(2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?

trans-(1R,2S)-1-[[(2S)-1-[(2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid has a molecular weight of 659.74 g/mol, XLogP of 3.26, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,2S)-1-[[(2S)-1-[(2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 123667819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).