4-(5-methoxycarbonylpyrrolidin-2-yl)-2-[[2-[5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pentyl]cyclopropyl]oxycarbonylamino]-3,3-dimethylbutanoic acid

About 4-(5-methoxycarbonylpyrrolidin-2-yl)-2-[[2-[5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pentyl]cyclopropyl]oxycarbonylamino]-3,3-dimethylbutanoic acid

4-(5-methoxycarbonylpyrrolidin-2-yl)-2-[[2-[5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pentyl]cyclopropyl]oxycarbonylamino]-3,3-dimethylbutanoic acid (PubChem CID 123821331) has the molecular formula C30H42N4O8 and a molecular weight of 586.69 g/mol. Its IUPAC name is 4-(5-methoxycarbonylpyrrolidin-2-yl)-2-[[2-[5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pentyl]cyclopropyl]oxycarbonylamino]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name	4-(5-methoxycarbonylpyrrolidin-2-yl)-2-[[2-[5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pentyl]cyclopropyl]oxycarbonylamino]-3,3-dimethylbutanoic acid
PubChem CID	123821331
Molecular Formula	C30H42N4O8
Molecular Weight	586.69 g/mol
Exact Mass	586.30
IUPAC Name	4-(5-methoxycarbonylpyrrolidin-2-yl)-2-[[2-[5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pentyl]cyclopropyl]oxycarbonylamino]-3,3-dimethylbutanoic acid
SMILES	COC(=O)C1CCC(CC(C)(C)C(NC(=O)OC2CC2CCCCCc2nc3ccc(OC)cc3[nH]c2=O)C(=O)O)N1
InChI	InChI=1S/C30H42N4O8/c1-30(2,16-18-10-12-22(31-18)28(38)41-4)25(27(36)37)34-29(39)42-24-14-17(24)8-6-5-7-9-21-26(35)33-23-15-19(40-3)11-13-20(23)32-21/h11,13,15,17-18,22,24-25,31H,5-10,12,14,16H2,1-4H3,(H,33,35)(H,34,39)(H,36,37)
InChIKey	LSPRYPWVZGELOB-UHFFFAOYSA-N
XLogP	3.31
TPSA	168.94 Å²
H-Bond Donors	4
H-Bond Acceptors	9
Rotatable Bonds	14
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.69
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-(5-methoxycarbonylpyrrolidin-2-yl)-2-[[2-[5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pentyl]cyclopropyl]oxycarbonylamino]-3,3-dimethylbutanoic acid?

The IUPAC name of 4-(5-methoxycarbonylpyrrolidin-2-yl)-2-[[2-[5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pentyl]cyclopropyl]oxycarbonylamino]-3,3-dimethylbutanoic acid (CID 123821331) is 4-(5-methoxycarbonylpyrrolidin-2-yl)-2-[[2-[5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pentyl]cyclopropyl]oxycarbonylamino]-3,3-dimethylbutanoic acid.

What is the SMILES notation for 4-(5-methoxycarbonylpyrrolidin-2-yl)-2-[[2-[5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pentyl]cyclopropyl]oxycarbonylamino]-3,3-dimethylbutanoic acid?

The canonical SMILES for 4-(5-methoxycarbonylpyrrolidin-2-yl)-2-[[2-[5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pentyl]cyclopropyl]oxycarbonylamino]-3,3-dimethylbutanoic acid is COC(=O)C1CCC(CC(C)(C)C(NC(=O)OC2CC2CCCCCc2nc3ccc(OC)cc3[nH]c2=O)C(=O)O)N1.

What is the InChIKey of 4-(5-methoxycarbonylpyrrolidin-2-yl)-2-[[2-[5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pentyl]cyclopropyl]oxycarbonylamino]-3,3-dimethylbutanoic acid?

The InChIKey is LSPRYPWVZGELOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N4O8/c1-30(2,16-18-10-12-22(31-18)28(38)41-4)25(27(36)37)34-29(39)42-24-14-17(24)8-6-5-7-9-21-26(35)33-23-15-19(40-3)11-13-20(23)32-21/h11,13,15,17-18,22,24-25,31H,5-10,12,14,16H2,1-4H3,(H,33,35)(H,34,39)(H,36,37).

What are the key properties of 4-(5-methoxycarbonylpyrrolidin-2-yl)-2-[[2-[5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pentyl]cyclopropyl]oxycarbonylamino]-3,3-dimethylbutanoic acid?

4-(5-methoxycarbonylpyrrolidin-2-yl)-2-[[2-[5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pentyl]cyclopropyl]oxycarbonylamino]-3,3-dimethylbutanoic acid has a molecular weight of 586.69 g/mol, XLogP of 3.31, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(5-methoxycarbonylpyrrolidin-2-yl)-2-[[2-[5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pentyl]cyclopropyl]oxycarbonylamino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 123821331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).