(2R)-1-[[(2S,4R)-1-[(2S)-2-(3-acetylanilino)-3-methylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid

C40H42N4O7 — CID 500780

About (2R)-1-[[(2S,4R)-1-[(2S)-2-(3-acetylanilino)-3-methylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid

(2R)-1-[[(2S,4R)-1-[(2S)-2-(3-acetylanilino)-3-methylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid (PubChem CID 500780) has the molecular formula C40H42N4O7 and a molecular weight of 690.80 g/mol. Its IUPAC name is (2R)-1-[[(2S,4R)-1-[(2S)-2-(3-acetylanilino)-3-methylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: (2R)-1-[[(2S,4R)-1-[(2S)-2-(3-acetylanilino)-3-methylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
• PubChem CID: 500780
• Molecular Formula: C40H42N4O7
• Molecular Weight: 690.80 g/mol
• Exact Mass: 690.31
• IUPAC Name: (2R)-1-[[(2S,4R)-1-[(2S)-2-(3-acetylanilino)-3-methylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
• SMILES: C=C[C@H]1CC1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](Nc1cccc(C(C)=O)c1)C(C)C)C(=O)O
• InChI: InChI=1S/C40H42N4O7/c1-6-27-21-40(27,39(48)49)43-37(46)34-19-30(22-44(34)38(47)36(23(2)3)41-28-14-10-13-26(17-28)24(4)45)51-35-20-32(25-11-8-7-9-12-25)42-33-18-29(50-5)15-16-31(33)35/h6-18,20,23,27,30,34,36,41H,1,19,21-22H2,2-5H3,(H,43,46)(H,48,49)/t27-,30+,34-,36-,40?/m0/s1
• InChIKey: MNDNORHQRKSJFQ-IKDLUINMSA-N
• XLogP: 5.74
• TPSA: 147.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.80
LogP ≤ 5	5.74
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 (2R)-1-[[(2S,4R)-1-[(2S)-2-(3-acetylanilino)-3-methylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?

The IUPAC name of (2R)-1-[[(2S,4R)-1-[(2S)-2-(3-acetylanilino)-3-methylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid (CID 500780) is (2R)-1-[[(2S,4R)-1-[(2S)-2-(3-acetylanilino)-3-methylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid.

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

The canonical SMILES for (2R)-1-[[(2S,4R)-1-[(2S)-2-(3-acetylanilino)-3-methylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid is C=C[C@H]1CC1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](Nc1cccc(C(C)=O)c1)C(C)C)C(=O)O.

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

The InChIKey is MNDNORHQRKSJFQ-IKDLUINMSA-N. The full InChI is InChI=1S/C40H42N4O7/c1-6-27-21-40(27,39(48)49)43-37(46)34-19-30(22-44(34)38(47)36(23(2)3)41-28-14-10-13-26(17-28)24(4)45)51-35-20-32(25-11-8-7-9-12-25)42-33-18-29(50-5)15-16-31(33)35/h6-18,20,23,27,30,34,36,41H,1,19,21-22H2,2-5H3,(H,43,46)(H,48,49)/t27-,30+,34-,36-,40?/m0/s1.

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

(2R)-1-[[(2S,4R)-1-[(2S)-2-(3-acetylanilino)-3-methylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid has a molecular weight of 690.80 g/mol, XLogP of 5.74, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[[(2S,4R)-1-[(2S)-2-(3-acetylanilino)-3-methylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 500780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).