[(2S)-1-[(3R,4S)-3-[3-[1,1-difluoro-5-[(1R)-2-methylcyclopentyl]pentyl]-7-methoxyquinoxalin-2-yl]oxy-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid

C32H46F2N4O5 — CID 122576106

IUPAC[(2S)-1-[(3R,4S)-3-[3-[1,1-difluoro-5-[(1R)-2-methylcyclopentyl]pentyl]-7-methoxyquinoxalin-2-yl]oxy-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
SMILESCOc1ccc2nc(C(F)(F)CCCC[C@@H]3CCCC3C)c(O[C@H]3CN(C(=O)[C@@H](NC(=O)O)C(C)(C)C)C[C@@H]3C)nc2c1
InChIInChI=1S/C32H46F2N4O5/c1-19-10-9-12-21(19)11-7-8-15-32(33,34)26-28(36-24-16-22(42-6)13-14-23(24)35-26)43-25-18-38(17-20(25)2)29(39)27(31(3,4)5)37-30(40)41/h13-14,16,19-21,25,27,37H,7-12,15,17-18H2,1-6H3,(H,40,41)/t19?,20-,21+,25-,27+/m0/s1
InChIKeyPKUAUPGWLKSDAX-OTBOMUTJSA-N
MW604.74 g/mol
LogP6.63
Rot. Bonds11

About [(2S)-1-[(3R,4S)-3-[3-[1,1-difluoro-5-[(1R)-2-methylcyclopentyl]pentyl]-7-methoxyquinoxalin-2-yl]oxy-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid

[(2S)-1-[(3R,4S)-3-[3-[1,1-difluoro-5-[(1R)-2-methylcyclopentyl]pentyl]-7-methoxyquinoxalin-2-yl]oxy-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid (PubChem CID 122576106) has the molecular formula C32H46F2N4O5 and a molecular weight of 604.74 g/mol. Its IUPAC name is [(2S)-1-[(3R,4S)-3-[3-[1,1-difluoro-5-[(1R)-2-methylcyclopentyl]pentyl]-7-methoxyquinoxalin-2-yl]oxy-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S)-1-[(3R,4S)-3-[3-[1,1-difluoro-5-[(1R)-2-methylcyclopentyl]pentyl]-7-methoxyquinoxalin-2-yl]oxy-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
PubChem CID122576106
Molecular FormulaC32H46F2N4O5
Molecular Weight604.74 g/mol
Exact Mass604.34
IUPAC Name[(2S)-1-[(3R,4S)-3-[3-[1,1-difluoro-5-[(1R)-2-methylcyclopentyl]pentyl]-7-methoxyquinoxalin-2-yl]oxy-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
SMILESCOc1ccc2nc(C(F)(F)CCCC[C@@H]3CCCC3C)c(O[C@H]3CN(C(=O)[C@@H](NC(=O)O)C(C)(C)C)C[C@@H]3C)nc2c1
InChIInChI=1S/C32H46F2N4O5/c1-19-10-9-12-21(19)11-7-8-15-32(33,34)26-28(36-24-16-22(42-6)13-14-23(24)35-26)43-25-18-38(17-20(25)2)29(39)27(31(3,4)5)37-30(40)41/h13-14,16,19-21,25,27,37H,7-12,15,17-18H2,1-6H3,(H,40,41)/t19?,20-,21+,25-,27+/m0/s1
InChIKeyPKUAUPGWLKSDAX-OTBOMUTJSA-N
XLogP6.63
TPSA113.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.74
LogP ≤ 56.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(2S)-1-[(3R,4S)-3-[3-[1,1-difluoro-5-[(1R)-2-methylcyclopentyl]pentyl]-7-methoxyquinoxalin-2-yl]oxy-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid with MolForge

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Related Compounds

[(2S)-1-[(2S,3S,4R)-2-acetyl-4-[3-(5-cyclopentyl-1,1-difluoropentyl)-7-methoxyquinolin-2-yl]oxy-3-ethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
CID 146712783
tert-butyl (2S,3S,4R)-4-[3-(1,1-difluorobut-3-enyl)-7-methoxyquinoxalin-2-yl]oxy-1-[(2S)-3,3-dimethyl-2-[[(1R,2R)-2-prop-2-enylcyclopropyl]oxycarbonylamino]butanoyl]-3-ethylpyrrolidine-2-carboxylate
CID 118159959
(2S)-1-[(2S)-2-[[(1R,2R)-2-[5-(3,6-dimethoxyquinoxalin-2-yl)pentyl]cyclopropyl]oxycarbonylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylic acid
CID 130182117
[(1R,2R,3S,4S)-2-[5,5-difluoro-5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pentyl]-3,4-dimethylcyclopentyl] N-[(2S)-1-[(2S,3R)-2-carbamoyl-3-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 131997084
(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
1-O-tert-butyl 2-O-methyl (2S,3S,4S)-4-[3-(1,1-difluorobut-3-enyl)-7-methoxyquinoxalin-2-yl]oxy-3-ethylpyrrolidine-1,2-dicarboxylate
CID 155885479
(2S,3S,4R)-4-[3-(1,1-difluorobut-3-enyl)-7-methoxyquinoxalin-2-yl]oxy-1-[(2S)-3,3-dimethyl-2-[[(1R,2R)-2-prop-2-enylcyclopropyl]oxycarbonylamino]butyl]-3-ethylpyrrolidine-2-carboxylic acid
CID 130237749
tert-butyl (2S,3S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-1-[(2S)-3,3-dimethyl-2-[[(1R,2R)-2-pent-4-enylcyclopropyl]oxycarbonylamino]butanoyl]-3-(2-methylpropyl)pyrrolidine-2-carboxylate
CID 90058352
methyl 1-[3,3-dimethyl-2-[(1-methyl-2-pent-4-enylcyclopentyl)oxycarbonylamino]butanoyl]-4-(3-ethenyl-7-methoxyquinoxalin-2-yl)oxy-3-ethylpyrrolidine-2-carboxylate
CID 123942193
(2S)-2-[[(1S,2S)-2-[5-[6-methoxy-3-[(3R,5S)-5-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyquinoxalin-2-yl]pentyl]cyclopropyl]oxycarbonylamino]-3,3-dimethylbutanoic acid
CID 134948483
methyl (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[(1R,2R)-2-pent-4-enylcyclopropyl]oxycarbonylamino]butanoyl]-4-(3-ethenyl-7-methoxyquinoxalin-2-yl)oxypyrrolidine-2-carboxylate
CID 67304070
methyl (2S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-1-[(2S)-3,3-dimethyl-2-[[(1R,2R)-2-pent-4-enylcyclopropyl]oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate
CID 78358296

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(3R,4S)-3-[3-[1,1-difluoro-5-[(1R)-2-methylcyclopentyl]pentyl]-7-methoxyquinoxalin-2-yl]oxy-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid?
The IUPAC name of [(2S)-1-[(3R,4S)-3-[3-[1,1-difluoro-5-[(1R)-2-methylcyclopentyl]pentyl]-7-methoxyquinoxalin-2-yl]oxy-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid (CID 122576106) is [(2S)-1-[(3R,4S)-3-[3-[1,1-difluoro-5-[(1R)-2-methylcyclopentyl]pentyl]-7-methoxyquinoxalin-2-yl]oxy-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid.
What is the SMILES notation for [(2S)-1-[(3R,4S)-3-[3-[1,1-difluoro-5-[(1R)-2-methylcyclopentyl]pentyl]-7-methoxyquinoxalin-2-yl]oxy-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid?
The canonical SMILES for [(2S)-1-[(3R,4S)-3-[3-[1,1-difluoro-5-[(1R)-2-methylcyclopentyl]pentyl]-7-methoxyquinoxalin-2-yl]oxy-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid is COc1ccc2nc(C(F)(F)CCCC[C@@H]3CCCC3C)c(O[C@H]3CN(C(=O)[C@@H](NC(=O)O)C(C)(C)C)C[C@@H]3C)nc2c1.
What is the InChIKey of [(2S)-1-[(3R,4S)-3-[3-[1,1-difluoro-5-[(1R)-2-methylcyclopentyl]pentyl]-7-methoxyquinoxalin-2-yl]oxy-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid?
The InChIKey is PKUAUPGWLKSDAX-OTBOMUTJSA-N. The full InChI is InChI=1S/C32H46F2N4O5/c1-19-10-9-12-21(19)11-7-8-15-32(33,34)26-28(36-24-16-22(42-6)13-14-23(24)35-26)43-25-18-38(17-20(25)2)29(39)27(31(3,4)5)37-30(40)41/h13-14,16,19-21,25,27,37H,7-12,15,17-18H2,1-6H3,(H,40,41)/t19?,20-,21+,25-,27+/m0/s1.
What are the key properties of [(2S)-1-[(3R,4S)-3-[3-[1,1-difluoro-5-[(1R)-2-methylcyclopentyl]pentyl]-7-methoxyquinoxalin-2-yl]oxy-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid?
[(2S)-1-[(3R,4S)-3-[3-[1,1-difluoro-5-[(1R)-2-methylcyclopentyl]pentyl]-7-methoxyquinoxalin-2-yl]oxy-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid has a molecular weight of 604.74 g/mol, XLogP of 6.63, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(3R,4S)-3-[3-[1,1-difluoro-5-[(1R)-2-methylcyclopentyl]pentyl]-7-methoxyquinoxalin-2-yl]oxy-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid is sourced from PubChem (CID 122576106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).