(2S)-2-[[(1R,2R)-2-[5-[3-[(3R,5R)-1,5-dimethylpyrrolidin-3-yl]oxy-6-methoxyquinoxalin-2-yl]pentyl]cyclopropyl]oxycarbonylamino]-3,3-dimethylbutanoic acid

C30H44N4O6 — CID 90367690

About (2S)-2-[[(1R,2R)-2-[5-[3-[(3R,5R)-1,5-dimethylpyrrolidin-3-yl]oxy-6-methoxyquinoxalin-2-yl]pentyl]cyclopropyl]oxycarbonylamino]-3,3-dimethylbutanoic acid

(2S)-2-[[(1R,2R)-2-[5-[3-[(3R,5R)-1,5-dimethylpyrrolidin-3-yl]oxy-6-methoxyquinoxalin-2-yl]pentyl]cyclopropyl]oxycarbonylamino]-3,3-dimethylbutanoic acid (PubChem CID 90367690) has the molecular formula C30H44N4O6 and a molecular weight of 556.70 g/mol. Its IUPAC name is (2S)-2-[[(1R,2R)-2-[5-[3-[(3R,5R)-1,5-dimethylpyrrolidin-3-yl]oxy-6-methoxyquinoxalin-2-yl]pentyl]cyclopropyl]oxycarbonylamino]-3,3-dimethylbutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(1R,2R)-2-[5-[3-[(3R,5R)-1,5-dimethylpyrrolidin-3-yl]oxy-6-methoxyquinoxalin-2-yl]pentyl]cyclopropyl]oxycarbonylamino]-3,3-dimethylbutanoic acid
• PubChem CID: 90367690
• Molecular Formula: C30H44N4O6
• Molecular Weight: 556.70 g/mol
• Exact Mass: 556.33
• IUPAC Name: (2S)-2-[[(1R,2R)-2-[5-[3-[(3R,5R)-1,5-dimethylpyrrolidin-3-yl]oxy-6-methoxyquinoxalin-2-yl]pentyl]cyclopropyl]oxycarbonylamino]-3,3-dimethylbutanoic acid
• SMILES: COc1ccc2nc(CCCCC[C@@H]3C[C@H]3OC(=O)N[C@H](C(=O)O)C(C)(C)C)c(O[C@@H]3C[C@@H](C)N(C)C3)nc2c1
• InChI: InChI=1S/C30H44N4O6/c1-18-14-21(17-34(18)5)39-27-23(31-22-13-12-20(38-6)16-24(22)32-27)11-9-7-8-10-19-15-25(19)40-29(37)33-26(28(35)36)30(2,3)4/h12-13,16,18-19,21,25-26H,7-11,14-15,17H2,1-6H3,(H,33,37)(H,35,36)/t18-,19-,21-,25-,26-/m1/s1
• InChIKey: NDKZMFJYAGWWPC-LGOMTWIHSA-N
• XLogP: 4.83
• TPSA: 123.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.70
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1R,2R)-2-[5-[3-[(3R,5R)-1,5-dimethylpyrrolidin-3-yl]oxy-6-methoxyquinoxalin-2-yl]pentyl]cyclopropyl]oxycarbonylamino]-3,3-dimethylbutanoic acid?

The IUPAC name of (2S)-2-[[(1R,2R)-2-[5-[3-[(3R,5R)-1,5-dimethylpyrrolidin-3-yl]oxy-6-methoxyquinoxalin-2-yl]pentyl]cyclopropyl]oxycarbonylamino]-3,3-dimethylbutanoic acid (CID 90367690) is (2S)-2-[[(1R,2R)-2-[5-[3-[(3R,5R)-1,5-dimethylpyrrolidin-3-yl]oxy-6-methoxyquinoxalin-2-yl]pentyl]cyclopropyl]oxycarbonylamino]-3,3-dimethylbutanoic acid.

What is the SMILES notation for (2S)-2-[[(1R,2R)-2-[5-[3-[(3R,5R)-1,5-dimethylpyrrolidin-3-yl]oxy-6-methoxyquinoxalin-2-yl]pentyl]cyclopropyl]oxycarbonylamino]-3,3-dimethylbutanoic acid?

The canonical SMILES for (2S)-2-[[(1R,2R)-2-[5-[3-[(3R,5R)-1,5-dimethylpyrrolidin-3-yl]oxy-6-methoxyquinoxalin-2-yl]pentyl]cyclopropyl]oxycarbonylamino]-3,3-dimethylbutanoic acid is COc1ccc2nc(CCCCC[C@@H]3C[C@H]3OC(=O)N[C@H](C(=O)O)C(C)(C)C)c(O[C@@H]3C[C@@H](C)N(C)C3)nc2c1.

What is the InChIKey of (2S)-2-[[(1R,2R)-2-[5-[3-[(3R,5R)-1,5-dimethylpyrrolidin-3-yl]oxy-6-methoxyquinoxalin-2-yl]pentyl]cyclopropyl]oxycarbonylamino]-3,3-dimethylbutanoic acid?

The InChIKey is NDKZMFJYAGWWPC-LGOMTWIHSA-N. The full InChI is InChI=1S/C30H44N4O6/c1-18-14-21(17-34(18)5)39-27-23(31-22-13-12-20(38-6)16-24(22)32-27)11-9-7-8-10-19-15-25(19)40-29(37)33-26(28(35)36)30(2,3)4/h12-13,16,18-19,21,25-26H,7-11,14-15,17H2,1-6H3,(H,33,37)(H,35,36)/t18-,19-,21-,25-,26-/m1/s1.

What are the key properties of (2S)-2-[[(1R,2R)-2-[5-[3-[(3R,5R)-1,5-dimethylpyrrolidin-3-yl]oxy-6-methoxyquinoxalin-2-yl]pentyl]cyclopropyl]oxycarbonylamino]-3,3-dimethylbutanoic acid?

(2S)-2-[[(1R,2R)-2-[5-[3-[(3R,5R)-1,5-dimethylpyrrolidin-3-yl]oxy-6-methoxyquinoxalin-2-yl]pentyl]cyclopropyl]oxycarbonylamino]-3,3-dimethylbutanoic acid has a molecular weight of 556.70 g/mol, XLogP of 4.83, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(1R,2R)-2-[5-[3-[(3R,5R)-1,5-dimethylpyrrolidin-3-yl]oxy-6-methoxyquinoxalin-2-yl]pentyl]cyclopropyl]oxycarbonylamino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 90367690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).