methyl (2S,3S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-3-cyclopropyl-1-[(2S)-3,3-dimethyl-2-[[(1R,2R)-2-pent-4-enylcyclopropyl]oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate

C33H43ClN4O7 — CID 90058350

IUPACmethyl (2S,3S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-3-cyclopropyl-1-[(2S)-3,3-dimethyl-2-[[(1R,2R)-2-pent-4-enylcyclopropyl]oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate
SMILESC=CCCC[C@@H]1C[C@H]1OC(=O)N[C@H](C(=O)N1C[C@H](Oc2nc3cc(OC)ccc3nc2Cl)[C@@H](C2CC2)[C@H]1C(=O)OC)C(C)(C)C
InChIInChI=1S/C33H43ClN4O7/c1-7-8-9-10-19-15-23(19)45-32(41)37-27(33(2,3)4)30(39)38-17-24(25(18-11-12-18)26(38)31(40)43-6)44-29-28(34)35-21-14-13-20(42-5)16-22(21)36-29/h7,13-14,16,18-19,23-27H,1,8-12,15,17H2,2-6H3,(H,37,41)/t19-,23-,24+,25-,26+,27-/m1/s1
InChIKeyJVRBLNNXBYUJDS-CCAUWHSPSA-N
MW643.18 g/mol
LogP5.33
Rot. Bonds12

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

methyl (2S,3S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-3-cyclopropyl-1-[(2S)-3,3-dimethyl-2-[[(1R,2R)-2-pent-4-enylcyclopropyl]oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate (PubChem CID 90058350) has the molecular formula C33H43ClN4O7 and a molecular weight of 643.18 g/mol. Its IUPAC name is methyl (2S,3S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-3-cyclopropyl-1-[(2S)-3,3-dimethyl-2-[[(1R,2R)-2-pent-4-enylcyclopropyl]oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-3-cyclopropyl-1-[(2S)-3,3-dimethyl-2-[[(1R,2R)-2-pent-4-enylcyclopropyl]oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate
PubChem CID90058350
Molecular FormulaC33H43ClN4O7
Molecular Weight643.18 g/mol
Exact Mass642.28
IUPAC Namemethyl (2S,3S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-3-cyclopropyl-1-[(2S)-3,3-dimethyl-2-[[(1R,2R)-2-pent-4-enylcyclopropyl]oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate
SMILESC=CCCC[C@@H]1C[C@H]1OC(=O)N[C@H](C(=O)N1C[C@H](Oc2nc3cc(OC)ccc3nc2Cl)[C@@H](C2CC2)[C@H]1C(=O)OC)C(C)(C)C
InChIInChI=1S/C33H43ClN4O7/c1-7-8-9-10-19-15-23(19)45-32(41)37-27(33(2,3)4)30(39)38-17-24(25(18-11-12-18)26(38)31(40)43-6)44-29-28(34)35-21-14-13-20(42-5)16-22(21)36-29/h7,13-14,16,18-19,23-27H,1,8-12,15,17H2,2-6H3,(H,37,41)/t19-,23-,24+,25-,26+,27-/m1/s1
InChIKeyJVRBLNNXBYUJDS-CCAUWHSPSA-N
XLogP5.33
TPSA129.18 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.18
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-3-cyclopropyl-1-[(2S)-3,3-dimethyl-2-[[(1R,2R)-2-pent-4-enylcyclopropyl]oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,3S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-3-cyclopropyl-1-[(2S)-3,3-dimethyl-2-[[(1R,2R)-2-pent-4-enylcyclopropyl]oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate (CID 90058350) is methyl (2S,3S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-3-cyclopropyl-1-[(2S)-3,3-dimethyl-2-[[(1R,2R)-2-pent-4-enylcyclopropyl]oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,3S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-3-cyclopropyl-1-[(2S)-3,3-dimethyl-2-[[(1R,2R)-2-pent-4-enylcyclopropyl]oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,3S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-3-cyclopropyl-1-[(2S)-3,3-dimethyl-2-[[(1R,2R)-2-pent-4-enylcyclopropyl]oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate is C=CCCC[C@@H]1C[C@H]1OC(=O)N[C@H](C(=O)N1C[C@H](Oc2nc3cc(OC)ccc3nc2Cl)[C@@H](C2CC2)[C@H]1C(=O)OC)C(C)(C)C.
What is the InChIKey of methyl (2S,3S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-3-cyclopropyl-1-[(2S)-3,3-dimethyl-2-[[(1R,2R)-2-pent-4-enylcyclopropyl]oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate?
The InChIKey is JVRBLNNXBYUJDS-CCAUWHSPSA-N. The full InChI is InChI=1S/C33H43ClN4O7/c1-7-8-9-10-19-15-23(19)45-32(41)37-27(33(2,3)4)30(39)38-17-24(25(18-11-12-18)26(38)31(40)43-6)44-29-28(34)35-21-14-13-20(42-5)16-22(21)36-29/h7,13-14,16,18-19,23-27H,1,8-12,15,17H2,2-6H3,(H,37,41)/t19-,23-,24+,25-,26+,27-/m1/s1.
What are the key properties of methyl (2S,3S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-3-cyclopropyl-1-[(2S)-3,3-dimethyl-2-[[(1R,2R)-2-pent-4-enylcyclopropyl]oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate?
methyl (2S,3S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-3-cyclopropyl-1-[(2S)-3,3-dimethyl-2-[[(1R,2R)-2-pent-4-enylcyclopropyl]oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate has a molecular weight of 643.18 g/mol, XLogP of 5.33, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-3-cyclopropyl-1-[(2S)-3,3-dimethyl-2-[[(1R,2R)-2-pent-4-enylcyclopropyl]oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 90058350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).