(2S,4R)-4-(7-methoxy-3-propan-2-ylquinoxalin-2-yl)oxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidine-2-carboxylic acid

C31H44N4O7 — CID 146443177

About (2S,4R)-4-(7-methoxy-3-propan-2-ylquinoxalin-2-yl)oxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidine-2-carboxylic acid

(2S,4R)-4-(7-methoxy-3-propan-2-ylquinoxalin-2-yl)oxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidine-2-carboxylic acid (PubChem CID 146443177) has the molecular formula C31H44N4O7 and a molecular weight of 584.71 g/mol. Its IUPAC name is (2S,4R)-4-(7-methoxy-3-propan-2-ylquinoxalin-2-yl)oxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,4R)-4-(7-methoxy-3-propan-2-ylquinoxalin-2-yl)oxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 146443177
• Molecular Formula: C31H44N4O7
• Molecular Weight: 584.71 g/mol
• Exact Mass: 584.32
• IUPAC Name: (2S,4R)-4-(7-methoxy-3-propan-2-ylquinoxalin-2-yl)oxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidine-2-carboxylic acid
• SMILES: C=CCCCCCC(NC(=O)OC(C)(C)C)C(=O)N1C[C@H](Oc2nc3cc(OC)ccc3nc2C(C)C)C[C@H]1C(=O)O
• InChI: InChI=1S/C31H44N4O7/c1-8-9-10-11-12-13-23(34-30(39)42-31(4,5)6)28(36)35-18-21(17-25(35)29(37)38)41-27-26(19(2)3)32-22-15-14-20(40-7)16-24(22)33-27/h8,14-16,19,21,23,25H,1,9-13,17-18H2,2-7H3,(H,34,39)(H,37,38)/t21-,23?,25+/m1/s1
• InChIKey: BUWHWZWUVBDXJY-KYPFDINASA-N
• XLogP: 5.22
• TPSA: 140.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.71
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-(7-methoxy-3-propan-2-ylquinoxalin-2-yl)oxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of (2S,4R)-4-(7-methoxy-3-propan-2-ylquinoxalin-2-yl)oxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidine-2-carboxylic acid (CID 146443177) is (2S,4R)-4-(7-methoxy-3-propan-2-ylquinoxalin-2-yl)oxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S,4R)-4-(7-methoxy-3-propan-2-ylquinoxalin-2-yl)oxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S,4R)-4-(7-methoxy-3-propan-2-ylquinoxalin-2-yl)oxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidine-2-carboxylic acid is C=CCCCCCC(NC(=O)OC(C)(C)C)C(=O)N1C[C@H](Oc2nc3cc(OC)ccc3nc2C(C)C)C[C@H]1C(=O)O.

What is the InChIKey of (2S,4R)-4-(7-methoxy-3-propan-2-ylquinoxalin-2-yl)oxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidine-2-carboxylic acid?

The InChIKey is BUWHWZWUVBDXJY-KYPFDINASA-N. The full InChI is InChI=1S/C31H44N4O7/c1-8-9-10-11-12-13-23(34-30(39)42-31(4,5)6)28(36)35-18-21(17-25(35)29(37)38)41-27-26(19(2)3)32-22-15-14-20(40-7)16-24(22)33-27/h8,14-16,19,21,23,25H,1,9-13,17-18H2,2-7H3,(H,34,39)(H,37,38)/t21-,23?,25+/m1/s1.

What are the key properties of (2S,4R)-4-(7-methoxy-3-propan-2-ylquinoxalin-2-yl)oxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidine-2-carboxylic acid?

(2S,4R)-4-(7-methoxy-3-propan-2-ylquinoxalin-2-yl)oxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 584.71 g/mol, XLogP of 5.22, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-(7-methoxy-3-propan-2-ylquinoxalin-2-yl)oxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 146443177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).