methyl (2S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-1-[(2R)-3-iodo-3-methyl-2-[[(1R,2R,5R)-2-methyl-5-pent-4-enylcyclopentyl]oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate

C32H42ClIN4O7 — CID 144710482

IUPACmethyl (2S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-1-[(2R)-3-iodo-3-methyl-2-[[(1R,2R,5R)-2-methyl-5-pent-4-enylcyclopentyl]oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate
SMILESC=CCCC[C@@H]1CC[C@@H](C)[C@H]1OC(=O)N[C@H](C(=O)N1C[C@H](Oc2nc3cc(OC)ccc3nc2Cl)C[C@H]1C(=O)OC)C(C)(C)I
InChIInChI=1S/C32H42ClIN4O7/c1-7-8-9-10-19-12-11-18(2)25(19)45-31(41)37-26(32(3,4)34)29(39)38-17-21(16-24(38)30(40)43-6)44-28-27(33)35-22-14-13-20(42-5)15-23(22)36-28/h7,13-15,18-19,21,24-26H,1,8-12,16-17H2,2-6H3,(H,37,41)/t18-,19-,21-,24+,25-,26-/m1/s1
InChIKeyUSLJLAVBOTUEOP-GVGCFLINSA-N
MW757.07 g/mol
LogP5.89
Rot. Bonds12

About methyl (2S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-1-[(2R)-3-iodo-3-methyl-2-[[(1R,2R,5R)-2-methyl-5-pent-4-enylcyclopentyl]oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate

methyl (2S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-1-[(2R)-3-iodo-3-methyl-2-[[(1R,2R,5R)-2-methyl-5-pent-4-enylcyclopentyl]oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate (PubChem CID 144710482) has the molecular formula C32H42ClIN4O7 and a molecular weight of 757.07 g/mol. Its IUPAC name is methyl (2S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-1-[(2R)-3-iodo-3-methyl-2-[[(1R,2R,5R)-2-methyl-5-pent-4-enylcyclopentyl]oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-1-[(2R)-3-iodo-3-methyl-2-[[(1R,2R,5R)-2-methyl-5-pent-4-enylcyclopentyl]oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate
PubChem CID144710482
Molecular FormulaC32H42ClIN4O7
Molecular Weight757.07 g/mol
Exact Mass756.18
IUPAC Namemethyl (2S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-1-[(2R)-3-iodo-3-methyl-2-[[(1R,2R,5R)-2-methyl-5-pent-4-enylcyclopentyl]oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate
SMILESC=CCCC[C@@H]1CC[C@@H](C)[C@H]1OC(=O)N[C@H](C(=O)N1C[C@H](Oc2nc3cc(OC)ccc3nc2Cl)C[C@H]1C(=O)OC)C(C)(C)I
InChIInChI=1S/C32H42ClIN4O7/c1-7-8-9-10-19-12-11-18(2)25(19)45-31(41)37-26(32(3,4)34)29(39)38-17-21(16-24(38)30(40)43-6)44-28-27(33)35-22-14-13-20(42-5)15-23(22)36-28/h7,13-15,18-19,21,24-26H,1,8-12,16-17H2,2-6H3,(H,37,41)/t18-,19-,21-,24+,25-,26-/m1/s1
InChIKeyUSLJLAVBOTUEOP-GVGCFLINSA-N
XLogP5.89
TPSA129.18 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.07
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl (2S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-1-[(2R)-3-iodo-3-methyl-2-[[(1R,2R,5R)-2-methyl-5-pent-4-enylcyclopentyl]oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate with MolForge

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Related Compounds

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
methyl (2S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-1-[(2S)-3,3-dimethyl-2-[[(2S,3R,5R)-3-pent-4-enyl-2-bicyclo[3.1.0]hexanyl]oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate
CID 129014290
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-(3,7-dichloroquinoxalin-2-yl)oxy-1-[(2S)-3,3-dimethyl-2-[[(1S,2R,3R)-2-pent-4-enyl-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate
CID 129014185
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 (2S,4R)-4-(3-but-3-enyl-7-methoxyquinoxalin-2-yl)oxy-1-[3,3-dimethyl-2-[[(1R,2R)-2-[(Z)-pent-2-enyl]cyclopropyl]oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate
CID 144871868
2-methylpropyl (2S,3S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-1-[(2S)-3,3-dimethyl-2-[[(1S,2R,3R,4R)-3-pent-4-enyl-2-bicyclo[2.2.1]heptanyl]oxycarbonylamino]butanoyl]-3-ethylpyrrolidine-2-carboxylate
CID 129058008
tert-butyl (2S,3S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-1-[(2S)-2-[[(1R,2R)-1-ethyl-2-pent-4-enylcyclopropyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-3-methylpyrrolidine-2-carboxylate
CID 146047185
tert-butyl (2S,3S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-1-[(2S)-2-[[(1S,2S)-1-ethyl-2-pent-4-enylcyclopropyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-3-methylpyrrolidine-2-carboxylate
CID 146047184
(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
tert-butyl (2S,3S,4R)-4-(3,7-dichloroquinoxalin-2-yl)oxy-1-[(2S)-3,3-dimethyl-2-[[(1R,2R)-2-pent-4-enylcyclopentyl]oxycarbonylamino]butanoyl]-3-methylpyrrolidine-2-carboxylate
CID 137398319
2-methylpropyl (2S,3S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-1-[(2S)-3,3-dimethyl-2-[[(1S,2R,3R)-2-pent-4-enyl-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]butanoyl]-3-ethylpyrrolidine-2-carboxylate
CID 129153817

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-1-[(2R)-3-iodo-3-methyl-2-[[(1R,2R,5R)-2-methyl-5-pent-4-enylcyclopentyl]oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-1-[(2R)-3-iodo-3-methyl-2-[[(1R,2R,5R)-2-methyl-5-pent-4-enylcyclopentyl]oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate (CID 144710482) is methyl (2S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-1-[(2R)-3-iodo-3-methyl-2-[[(1R,2R,5R)-2-methyl-5-pent-4-enylcyclopentyl]oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-1-[(2R)-3-iodo-3-methyl-2-[[(1R,2R,5R)-2-methyl-5-pent-4-enylcyclopentyl]oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-1-[(2R)-3-iodo-3-methyl-2-[[(1R,2R,5R)-2-methyl-5-pent-4-enylcyclopentyl]oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate is C=CCCC[C@@H]1CC[C@@H](C)[C@H]1OC(=O)N[C@H](C(=O)N1C[C@H](Oc2nc3cc(OC)ccc3nc2Cl)C[C@H]1C(=O)OC)C(C)(C)I.
What is the InChIKey of methyl (2S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-1-[(2R)-3-iodo-3-methyl-2-[[(1R,2R,5R)-2-methyl-5-pent-4-enylcyclopentyl]oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate?
The InChIKey is USLJLAVBOTUEOP-GVGCFLINSA-N. The full InChI is InChI=1S/C32H42ClIN4O7/c1-7-8-9-10-19-12-11-18(2)25(19)45-31(41)37-26(32(3,4)34)29(39)38-17-21(16-24(38)30(40)43-6)44-28-27(33)35-22-14-13-20(42-5)15-23(22)36-28/h7,13-15,18-19,21,24-26H,1,8-12,16-17H2,2-6H3,(H,37,41)/t18-,19-,21-,24+,25-,26-/m1/s1.
What are the key properties of methyl (2S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-1-[(2R)-3-iodo-3-methyl-2-[[(1R,2R,5R)-2-methyl-5-pent-4-enylcyclopentyl]oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate?
methyl (2S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-1-[(2R)-3-iodo-3-methyl-2-[[(1R,2R,5R)-2-methyl-5-pent-4-enylcyclopentyl]oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate has a molecular weight of 757.07 g/mol, XLogP of 5.89, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-1-[(2R)-3-iodo-3-methyl-2-[[(1R,2R,5R)-2-methyl-5-pent-4-enylcyclopentyl]oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 144710482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).