(2S)-4-[3-(1,1-difluorobut-3-enyl)-7-methoxyquinoxalin-2-yl]oxy-2-[3,3-dimethyl-4-[[(1R,2R)-2-prop-2-enylcyclopropyl]oxycarbonylamino]butanoyl]-3-ethylpyrrolidine-2-carboxylic acid

C33H42F2N4O7 — CID 175926665

IUPAC(2S)-4-[3-(1,1-difluorobut-3-enyl)-7-methoxyquinoxalin-2-yl]oxy-2-[3,3-dimethyl-4-[[(1R,2R)-2-prop-2-enylcyclopropyl]oxycarbonylamino]butanoyl]-3-ethylpyrrolidine-2-carboxylic acid
SMILESC=CC[C@@H]1C[C@H]1OC(=O)NCC(C)(C)CC(=O)[C@@]1(C(=O)O)NCC(Oc2nc3cc(OC)ccc3nc2C(F)(F)CC=C)C1CC
InChIInChI=1S/C33H42F2N4O7/c1-7-10-19-14-24(19)46-30(43)36-18-31(4,5)16-26(40)33(29(41)42)21(9-3)25(17-37-33)45-28-27(32(34,35)13-8-2)38-22-12-11-20(44-6)15-23(22)39-28/h7-8,11-12,15,19,21,24-25,37H,1-2,9-10,13-14,16-18H2,3-6H3,(H,36,43)(H,41,42)/t19-,21?,24-,25?,33+/m1/s1
InChIKeyCSLLMEMFIZIGDN-KATZEIFDSA-N
MW644.72 g/mol
LogP5.18
Rot. Bonds16

About (2S)-4-[3-(1,1-difluorobut-3-enyl)-7-methoxyquinoxalin-2-yl]oxy-2-[3,3-dimethyl-4-[[(1R,2R)-2-prop-2-enylcyclopropyl]oxycarbonylamino]butanoyl]-3-ethylpyrrolidine-2-carboxylic acid

(2S)-4-[3-(1,1-difluorobut-3-enyl)-7-methoxyquinoxalin-2-yl]oxy-2-[3,3-dimethyl-4-[[(1R,2R)-2-prop-2-enylcyclopropyl]oxycarbonylamino]butanoyl]-3-ethylpyrrolidine-2-carboxylic acid (PubChem CID 175926665) has the molecular formula C33H42F2N4O7 and a molecular weight of 644.72 g/mol. Its IUPAC name is (2S)-4-[3-(1,1-difluorobut-3-enyl)-7-methoxyquinoxalin-2-yl]oxy-2-[3,3-dimethyl-4-[[(1R,2R)-2-prop-2-enylcyclopropyl]oxycarbonylamino]butanoyl]-3-ethylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-4-[3-(1,1-difluorobut-3-enyl)-7-methoxyquinoxalin-2-yl]oxy-2-[3,3-dimethyl-4-[[(1R,2R)-2-prop-2-enylcyclopropyl]oxycarbonylamino]butanoyl]-3-ethylpyrrolidine-2-carboxylic acid
PubChem CID175926665
Molecular FormulaC33H42F2N4O7
Molecular Weight644.72 g/mol
Exact Mass644.30
IUPAC Name(2S)-4-[3-(1,1-difluorobut-3-enyl)-7-methoxyquinoxalin-2-yl]oxy-2-[3,3-dimethyl-4-[[(1R,2R)-2-prop-2-enylcyclopropyl]oxycarbonylamino]butanoyl]-3-ethylpyrrolidine-2-carboxylic acid
SMILESC=CC[C@@H]1C[C@H]1OC(=O)NCC(C)(C)CC(=O)[C@@]1(C(=O)O)NCC(Oc2nc3cc(OC)ccc3nc2C(F)(F)CC=C)C1CC
InChIInChI=1S/C33H42F2N4O7/c1-7-10-19-14-24(19)46-30(43)36-18-31(4,5)16-26(40)33(29(41)42)21(9-3)25(17-37-33)45-28-27(32(34,35)13-8-2)38-22-12-11-20(44-6)15-23(22)39-28/h7-8,11-12,15,19,21,24-25,37H,1-2,9-10,13-14,16-18H2,3-6H3,(H,36,43)(H,41,42)/t19-,21?,24-,25?,33+/m1/s1
InChIKeyCSLLMEMFIZIGDN-KATZEIFDSA-N
XLogP5.18
TPSA148.97 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.72
LogP ≤ 55.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-[3-(1,1-difluorobut-3-enyl)-7-methoxyquinoxalin-2-yl]oxy-2-[3,3-dimethyl-4-[[(1R,2R)-2-prop-2-enylcyclopropyl]oxycarbonylamino]butanoyl]-3-ethylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-4-[3-(1,1-difluorobut-3-enyl)-7-methoxyquinoxalin-2-yl]oxy-2-[3,3-dimethyl-4-[[(1R,2R)-2-prop-2-enylcyclopropyl]oxycarbonylamino]butanoyl]-3-ethylpyrrolidine-2-carboxylic acid (CID 175926665) is (2S)-4-[3-(1,1-difluorobut-3-enyl)-7-methoxyquinoxalin-2-yl]oxy-2-[3,3-dimethyl-4-[[(1R,2R)-2-prop-2-enylcyclopropyl]oxycarbonylamino]butanoyl]-3-ethylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-4-[3-(1,1-difluorobut-3-enyl)-7-methoxyquinoxalin-2-yl]oxy-2-[3,3-dimethyl-4-[[(1R,2R)-2-prop-2-enylcyclopropyl]oxycarbonylamino]butanoyl]-3-ethylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-4-[3-(1,1-difluorobut-3-enyl)-7-methoxyquinoxalin-2-yl]oxy-2-[3,3-dimethyl-4-[[(1R,2R)-2-prop-2-enylcyclopropyl]oxycarbonylamino]butanoyl]-3-ethylpyrrolidine-2-carboxylic acid is C=CC[C@@H]1C[C@H]1OC(=O)NCC(C)(C)CC(=O)[C@@]1(C(=O)O)NCC(Oc2nc3cc(OC)ccc3nc2C(F)(F)CC=C)C1CC.
What is the InChIKey of (2S)-4-[3-(1,1-difluorobut-3-enyl)-7-methoxyquinoxalin-2-yl]oxy-2-[3,3-dimethyl-4-[[(1R,2R)-2-prop-2-enylcyclopropyl]oxycarbonylamino]butanoyl]-3-ethylpyrrolidine-2-carboxylic acid?
The InChIKey is CSLLMEMFIZIGDN-KATZEIFDSA-N. The full InChI is InChI=1S/C33H42F2N4O7/c1-7-10-19-14-24(19)46-30(43)36-18-31(4,5)16-26(40)33(29(41)42)21(9-3)25(17-37-33)45-28-27(32(34,35)13-8-2)38-22-12-11-20(44-6)15-23(22)39-28/h7-8,11-12,15,19,21,24-25,37H,1-2,9-10,13-14,16-18H2,3-6H3,(H,36,43)(H,41,42)/t19-,21?,24-,25?,33+/m1/s1.
What are the key properties of (2S)-4-[3-(1,1-difluorobut-3-enyl)-7-methoxyquinoxalin-2-yl]oxy-2-[3,3-dimethyl-4-[[(1R,2R)-2-prop-2-enylcyclopropyl]oxycarbonylamino]butanoyl]-3-ethylpyrrolidine-2-carboxylic acid?
(2S)-4-[3-(1,1-difluorobut-3-enyl)-7-methoxyquinoxalin-2-yl]oxy-2-[3,3-dimethyl-4-[[(1R,2R)-2-prop-2-enylcyclopropyl]oxycarbonylamino]butanoyl]-3-ethylpyrrolidine-2-carboxylic acid has a molecular weight of 644.72 g/mol, XLogP of 5.18, 16 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[3-(1,1-difluorobut-3-enyl)-7-methoxyquinoxalin-2-yl]oxy-2-[3,3-dimethyl-4-[[(1R,2R)-2-prop-2-enylcyclopropyl]oxycarbonylamino]butanoyl]-3-ethylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 175926665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).