(2R)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[7-methoxy-2-(4-methoxypiperidin-1-yl)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid

C38H53N5O9 — CID 500738

About (2R)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[7-methoxy-2-(4-methoxypiperidin-1-yl)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid

(2R)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[7-methoxy-2-(4-methoxypiperidin-1-yl)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid (PubChem CID 500738) has the molecular formula C38H53N5O9 and a molecular weight of 723.87 g/mol. Its IUPAC name is (2R)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[7-methoxy-2-(4-methoxypiperidin-1-yl)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: (2R)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[7-methoxy-2-(4-methoxypiperidin-1-yl)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
• PubChem CID: 500738
• Molecular Formula: C38H53N5O9
• Molecular Weight: 723.87 g/mol
• Exact Mass: 723.38
• IUPAC Name: (2R)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[7-methoxy-2-(4-methoxypiperidin-1-yl)quinolin-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(N3CCC(OC)CC3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)O
• InChI: InChI=1S/C38H53N5O9/c1-10-22-20-38(22,34(46)47)41-32(44)28-18-25(21-43(28)33(45)31(36(2,3)4)40-35(48)52-37(5,6)7)51-29-19-30(42-15-13-23(49-8)14-16-42)39-27-17-24(50-9)11-12-26(27)29/h10-12,17,19,22-23,25,28,31H,1,13-16,18,20-21H2,2-9H3,(H,40,48)(H,41,44)(H,46,47)/t22-,25+,28-,31+,38?/m0/s1
• InChIKey: ULCOTRZTFDRBMM-WCDLIZTESA-N
• XLogP: 4.29
• TPSA: 168.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	723.87
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[7-methoxy-2-(4-methoxypiperidin-1-yl)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?

The IUPAC name of (2R)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[7-methoxy-2-(4-methoxypiperidin-1-yl)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid (CID 500738) is (2R)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[7-methoxy-2-(4-methoxypiperidin-1-yl)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid.

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

The canonical SMILES for (2R)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[7-methoxy-2-(4-methoxypiperidin-1-yl)quinolin-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(N3CCC(OC)CC3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)O.

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

The InChIKey is ULCOTRZTFDRBMM-WCDLIZTESA-N. The full InChI is InChI=1S/C38H53N5O9/c1-10-22-20-38(22,34(46)47)41-32(44)28-18-25(21-43(28)33(45)31(36(2,3)4)40-35(48)52-37(5,6)7)51-29-19-30(42-15-13-23(49-8)14-16-42)39-27-17-24(50-9)11-12-26(27)29/h10-12,17,19,22-23,25,28,31H,1,13-16,18,20-21H2,2-9H3,(H,40,48)(H,41,44)(H,46,47)/t22-,25+,28-,31+,38?/m0/s1.

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

(2R)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[7-methoxy-2-(4-methoxypiperidin-1-yl)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid has a molecular weight of 723.87 g/mol, XLogP of 4.29, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[7-methoxy-2-(4-methoxypiperidin-1-yl)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 500738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).