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

C31H40ClN5O6 — CID 87195837

IUPACmethyl (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
SMILESC=CCCCO[C@H]1CCN(C(=O)N[C@H](C(=O)N2C[C@H](Oc3nc4ccccc4nc3Cl)C[C@H]2C(=O)OC)C2CCCC2)C1
InChIInChI=1S/C31H40ClN5O6/c1-3-4-9-16-42-21-14-15-36(18-21)31(40)35-26(20-10-5-6-11-20)29(38)37-19-22(17-25(37)30(39)41-2)43-28-27(32)33-23-12-7-8-13-24(23)34-28/h3,7-8,12-13,20-22,25-26H,1,4-6,9-11,14-19H2,2H3,(H,35,40)/t21-,22+,25-,26-/m0/s1
InChIKeyCVLBKLMWTZUSHE-DDOAZUFRSA-N
MW614.14 g/mol
LogP4.13
Rot. Bonds11

About 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

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 (PubChem CID 87195837) has the molecular formula C31H40ClN5O6 and a molecular weight of 614.14 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID87195837
Molecular FormulaC31H40ClN5O6
Molecular Weight614.14 g/mol
Exact Mass613.27
IUPAC Namemethyl (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
SMILESC=CCCCO[C@H]1CCN(C(=O)N[C@H](C(=O)N2C[C@H](Oc3nc4ccccc4nc3Cl)C[C@H]2C(=O)OC)C2CCCC2)C1
InChIInChI=1S/C31H40ClN5O6/c1-3-4-9-16-42-21-14-15-36(18-21)31(40)35-26(20-10-5-6-11-20)29(38)37-19-22(17-25(37)30(39)41-2)43-28-27(32)33-23-12-7-8-13-24(23)34-28/h3,7-8,12-13,20-22,25-26H,1,4-6,9-11,14-19H2,2H3,(H,35,40)/t21-,22+,25-,26-/m0/s1
InChIKeyCVLBKLMWTZUSHE-DDOAZUFRSA-N
XLogP4.13
TPSA123.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.14
LogP ≤ 54.13
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'}

Analyze 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 with MolForge

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Related Compounds

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
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
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-(3,7-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
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
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)-2-(carbamothioylamino)-2-cyclohexylacetyl]-4-(7-ethenylisoquinolin-1-yl)oxypyrrolidine-2-carboxylate
CID 44549613
1-O-tert-butyl 2-O-methyl (2S,4R)-4-(3,7-dichloroquinoxalin-2-yl)oxypyrrolidine-1,2-dicarboxylate
CID 90442339
methyl 4-[3-(1,1-difluoroprop-2-enyl)quinoxalin-2-yl]oxy-1-[3,3-dimethyl-2-[(2-prop-2-enoxycyclobutyl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate
CID 77169299
[(1S)-1-cyclohexyl-2-[(4R)-2-methoxycarbonyl-4-(3-phenylmethoxypropoxy)pyrrolidin-1-yl]-2-oxoethyl]azanium
CID 59917306
methyl (2S,4R)-4-(3-chloroquinoxalin-2-yl)oxypyrrolidin-1-ium-2-carboxylate chloride
CID 87195551
methyl (4R)-4-[3-(3-ethenylphenyl)-6,7-dimethoxyquinoxalin-2-yl]oxy-1-[2-(pent-4-enoxycarbonylamino)acetyl]pyrrolidine-2-carboxylate
CID 145379374

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCCCO[C@H]1CCN(C(=O)N[C@H](C(=O)N2C[C@H](Oc3nc4ccccc4nc3Cl)C[C@H]2C(=O)OC)C2CCCC2)C1.
What is the InChIKey of 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?
The InChIKey is CVLBKLMWTZUSHE-DDOAZUFRSA-N. The full InChI is InChI=1S/C31H40ClN5O6/c1-3-4-9-16-42-21-14-15-36(18-21)31(40)35-26(20-10-5-6-11-20)29(38)37-19-22(17-25(37)30(39)41-2)43-28-27(32)33-23-12-7-8-13-24(23)34-28/h3,7-8,12-13,20-22,25-26H,1,4-6,9-11,14-19H2,2H3,(H,35,40)/t21-,22+,25-,26-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 614.14 g/mol, XLogP of 4.13, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 87195837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).