methyl (2R,4R)-4-(3-chloroquinoxalin-2-yl)oxy-1-[(2S)-2-cyclopentyl-2-[[(3S)-3-pent-4-enoxypyrrolidine-1-carbonyl]amino]acetyl]-2-methylpyrrolidin-1-ium-1-carboxylate

C32H43ClN5O6+ — CID 123319321

IUPACmethyl (2R,4R)-4-(3-chloroquinoxalin-2-yl)oxy-1-[(2S)-2-cyclopentyl-2-[[(3S)-3-pent-4-enoxypyrrolidine-1-carbonyl]amino]acetyl]-2-methylpyrrolidin-1-ium-1-carboxylate
SMILESC=CCCCO[C@H]1CCN(C(=O)N[C@H](C(=O)[N+]2(C(=O)OC)C[C@H](Oc3nc4ccccc4nc3Cl)C[C@H]2C)C2CCCC2)C1
InChIInChI=1S/C32H42ClN5O6/c1-4-5-10-17-43-23-15-16-37(19-23)31(40)36-27(22-11-6-7-12-22)30(39)38(32(41)42-3)20-24(18-21(38)2)44-29-28(33)34-25-13-8-9-14-26(25)35-29/h4,8-9,13-14,21-24,27H,1,5-7,10-12,15-20H2,2-3H3/p+1/t21-,23+,24-,27+,38?/m1/s1
InChIKeyUKWIQOIUWDLCII-VZGZVUFXSA-O
MW629.18 g/mol
LogP5.26
Rot. Bonds10

About methyl (2R,4R)-4-(3-chloroquinoxalin-2-yl)oxy-1-[(2S)-2-cyclopentyl-2-[[(3S)-3-pent-4-enoxypyrrolidine-1-carbonyl]amino]acetyl]-2-methylpyrrolidin-1-ium-1-carboxylate

methyl (2R,4R)-4-(3-chloroquinoxalin-2-yl)oxy-1-[(2S)-2-cyclopentyl-2-[[(3S)-3-pent-4-enoxypyrrolidine-1-carbonyl]amino]acetyl]-2-methylpyrrolidin-1-ium-1-carboxylate (PubChem CID 123319321) has the molecular formula C32H43ClN5O6+ and a molecular weight of 629.18 g/mol. Its IUPAC name is methyl (2R,4R)-4-(3-chloroquinoxalin-2-yl)oxy-1-[(2S)-2-cyclopentyl-2-[[(3S)-3-pent-4-enoxypyrrolidine-1-carbonyl]amino]acetyl]-2-methylpyrrolidin-1-ium-1-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4R)-4-(3-chloroquinoxalin-2-yl)oxy-1-[(2S)-2-cyclopentyl-2-[[(3S)-3-pent-4-enoxypyrrolidine-1-carbonyl]amino]acetyl]-2-methylpyrrolidin-1-ium-1-carboxylate
PubChem CID123319321
Molecular FormulaC32H43ClN5O6+
Molecular Weight629.18 g/mol
Exact Mass628.29
IUPAC Namemethyl (2R,4R)-4-(3-chloroquinoxalin-2-yl)oxy-1-[(2S)-2-cyclopentyl-2-[[(3S)-3-pent-4-enoxypyrrolidine-1-carbonyl]amino]acetyl]-2-methylpyrrolidin-1-ium-1-carboxylate
SMILESC=CCCCO[C@H]1CCN(C(=O)N[C@H](C(=O)[N+]2(C(=O)OC)C[C@H](Oc3nc4ccccc4nc3Cl)C[C@H]2C)C2CCCC2)C1
InChIInChI=1S/C32H42ClN5O6/c1-4-5-10-17-43-23-15-16-37(19-23)31(40)36-27(22-11-6-7-12-22)30(39)38(32(41)42-3)20-24(18-21(38)2)44-29-28(33)34-25-13-8-9-14-26(25)35-29/h4,8-9,13-14,21-24,27H,1,5-7,10-12,15-20H2,2-3H3/p+1/t21-,23+,24-,27+,38?/m1/s1
InChIKeyUKWIQOIUWDLCII-VZGZVUFXSA-O
XLogP5.26
TPSA119.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.18
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

methyl (2S,4R)-4-(3-chloroquinoxalin-2-yl)oxy-1-[(2S)-2-cyclopentyl-2-[[(3S)-3-pent-4-enoxypyrrolidine-1-carbonyl]amino]acetyl]pyrrolidine-2-carboxylate
CID 87195837
(2S)-2-cyclopentyl-2-[[(3R)-3-prop-2-enoxypiperidine-1-carbonyl]amino]acetic acid
CID 135161209
methyl (2S,4R)-4-(3-chloroquinoxalin-2-yl)oxypyrrolidin-1-ium-2-carboxylate chloride
CID 87195551
3-hept-6-enoxypyrrolidine-1-carboxylic acid
CID 175825643
(3S)-N-[(2R)-but-3-en-2-yl]-3-(2-methoxyethoxy)pyrrolidine-1-carboxamide
CID 99856849
2-trimethylsilylethyl (4R)-4-[2-(benzotriazol-1-yloxy)-6-ethenylquinazolin-4-yl]oxy-2-methyl-1-[3-methyl-2-(pent-4-enoxycarbonylamino)butanoyl]pyrrolidin-1-ium-1-carboxylate
CID 123462004
methyl (2S,4R)-4-(2-chloroquinolin-3-yl)oxy-1-[(2S)-2-cyclopentyl-4-oxo-4-[(1R,2R)-2-pent-4-enylcyclopentyl]oxybutanoyl]pyrrolidine-2-carboxylate
CID 149085867
2-[3-(3-phenylpropoxy)pyrrolidine-1-carbonyl]cyclobutane-1-carboxylic acid
CID 120977041
2-(methylamino)-1-[3-(3-phenylpropoxy)pyrrolidin-1-yl]ethanone
CID 119815560
N-benzhydryl-3-(3-methoxypyrazin-2-yl)oxypyrrolidine-1-carboxamide
CID 90637150
4-[(1S)-1-benzamido-2-(3-methoxypropylamino)-2-oxoethyl]-N-propan-2-ylpiperidine-1-carboxamide
CID 93183237
N-[(1R)-1-cyclobutylethyl]-4-[(2-methoxyphenyl)methoxy]piperidine-1-carboxamide
CID 97160902

Frequently Asked Questions

What is the IUPAC name of methyl (2R,4R)-4-(3-chloroquinoxalin-2-yl)oxy-1-[(2S)-2-cyclopentyl-2-[[(3S)-3-pent-4-enoxypyrrolidine-1-carbonyl]amino]acetyl]-2-methylpyrrolidin-1-ium-1-carboxylate?
The IUPAC name of methyl (2R,4R)-4-(3-chloroquinoxalin-2-yl)oxy-1-[(2S)-2-cyclopentyl-2-[[(3S)-3-pent-4-enoxypyrrolidine-1-carbonyl]amino]acetyl]-2-methylpyrrolidin-1-ium-1-carboxylate (CID 123319321) is methyl (2R,4R)-4-(3-chloroquinoxalin-2-yl)oxy-1-[(2S)-2-cyclopentyl-2-[[(3S)-3-pent-4-enoxypyrrolidine-1-carbonyl]amino]acetyl]-2-methylpyrrolidin-1-ium-1-carboxylate.
What is the SMILES notation for methyl (2R,4R)-4-(3-chloroquinoxalin-2-yl)oxy-1-[(2S)-2-cyclopentyl-2-[[(3S)-3-pent-4-enoxypyrrolidine-1-carbonyl]amino]acetyl]-2-methylpyrrolidin-1-ium-1-carboxylate?
The canonical SMILES for methyl (2R,4R)-4-(3-chloroquinoxalin-2-yl)oxy-1-[(2S)-2-cyclopentyl-2-[[(3S)-3-pent-4-enoxypyrrolidine-1-carbonyl]amino]acetyl]-2-methylpyrrolidin-1-ium-1-carboxylate is C=CCCCO[C@H]1CCN(C(=O)N[C@H](C(=O)[N+]2(C(=O)OC)C[C@H](Oc3nc4ccccc4nc3Cl)C[C@H]2C)C2CCCC2)C1.
What is the InChIKey of methyl (2R,4R)-4-(3-chloroquinoxalin-2-yl)oxy-1-[(2S)-2-cyclopentyl-2-[[(3S)-3-pent-4-enoxypyrrolidine-1-carbonyl]amino]acetyl]-2-methylpyrrolidin-1-ium-1-carboxylate?
The InChIKey is UKWIQOIUWDLCII-VZGZVUFXSA-O. The full InChI is InChI=1S/C32H42ClN5O6/c1-4-5-10-17-43-23-15-16-37(19-23)31(40)36-27(22-11-6-7-12-22)30(39)38(32(41)42-3)20-24(18-21(38)2)44-29-28(33)34-25-13-8-9-14-26(25)35-29/h4,8-9,13-14,21-24,27H,1,5-7,10-12,15-20H2,2-3H3/p+1/t21-,23+,24-,27+,38?/m1/s1.
What are the key properties of methyl (2R,4R)-4-(3-chloroquinoxalin-2-yl)oxy-1-[(2S)-2-cyclopentyl-2-[[(3S)-3-pent-4-enoxypyrrolidine-1-carbonyl]amino]acetyl]-2-methylpyrrolidin-1-ium-1-carboxylate?
methyl (2R,4R)-4-(3-chloroquinoxalin-2-yl)oxy-1-[(2S)-2-cyclopentyl-2-[[(3S)-3-pent-4-enoxypyrrolidine-1-carbonyl]amino]acetyl]-2-methylpyrrolidin-1-ium-1-carboxylate has a molecular weight of 629.18 g/mol, XLogP of 5.26, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4R)-4-(3-chloroquinoxalin-2-yl)oxy-1-[(2S)-2-cyclopentyl-2-[[(3S)-3-pent-4-enoxypyrrolidine-1-carbonyl]amino]acetyl]-2-methylpyrrolidin-1-ium-1-carboxylate is sourced from PubChem (CID 123319321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).