(2S)-3,3-dimethyl-2-[2-oxo-2-[(1R,2R)-2-pent-4-ynylcyclopropyl]oxyethyl]butanoic acid;(2S)-2-[[(1R,2R)-2-[5-[6-methoxy-3-[(3R,5S)-5-methoxycarbonyl-1-methylpyrrolidin-3-yl]oxyquinoxalin-2-yl]pent-4-ynyl]cyclopropyl]oxycarbonylamino]-3,3-dimethylbutanoic acid;methyl (2S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-1-methylpyrrolidine-2-carboxylate

C63H82ClN7O16 — CID 160831462

About (2S)-3,3-dimethyl-2-[2-oxo-2-[(1R,2R)-2-pent-4-ynylcyclopropyl]oxyethyl]butanoic acid;(2S)-2-[[(1R,2R)-2-[5-[6-methoxy-3-[(3R,5S)-5-methoxycarbonyl-1-methylpyrrolidin-3-yl]oxyquinoxalin-2-yl]pent-4-ynyl]cyclopropyl]oxycarbonylamino]-3,3-dimethylbutanoic acid;methyl (2S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-1-methylpyrrolidine-2-carboxylate

(2S)-3,3-dimethyl-2-[2-oxo-2-[(1R,2R)-2-pent-4-ynylcyclopropyl]oxyethyl]butanoic acid;(2S)-2-[[(1R,2R)-2-[5-[6-methoxy-3-[(3R,5S)-5-methoxycarbonyl-1-methylpyrrolidin-3-yl]oxyquinoxalin-2-yl]pent-4-ynyl]cyclopropyl]oxycarbonylamino]-3,3-dimethylbutanoic acid;methyl (2S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-1-methylpyrrolidine-2-carboxylate (PubChem CID 160831462) has the molecular formula C63H82ClN7O16 and a molecular weight of 1228.83 g/mol. Its IUPAC name is (2S)-3,3-dimethyl-2-[2-oxo-2-[(1R,2R)-2-pent-4-ynylcyclopropyl]oxyethyl]butanoic acid;(2S)-2-[[(1R,2R)-2-[5-[6-methoxy-3-[(3R,5S)-5-methoxycarbonyl-1-methylpyrrolidin-3-yl]oxyquinoxalin-2-yl]pent-4-ynyl]cyclopropyl]oxycarbonylamino]-3,3-dimethylbutanoic acid;methyl (2S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-1-methylpyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: (2S)-3,3-dimethyl-2-[2-oxo-2-[(1R,2R)-2-pent-4-ynylcyclopropyl]oxyethyl]butanoic acid;(2S)-2-[[(1R,2R)-2-[5-[6-methoxy-3-[(3R,5S)-5-methoxycarbonyl-1-methylpyrrolidin-3-yl]oxyquinoxalin-2-yl]pent-4-ynyl]cyclopropyl]oxycarbonylamino]-3,3-dimethylbutanoic acid;methyl (2S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-1-methylpyrrolidine-2-carboxylate
• PubChem CID: 160831462
• Molecular Formula: C63H82ClN7O16
• Molecular Weight: 1228.83 g/mol
• Exact Mass: 1227.55
• IUPAC Name: (2S)-3,3-dimethyl-2-[2-oxo-2-[(1R,2R)-2-pent-4-ynylcyclopropyl]oxyethyl]butanoic acid;(2S)-2-[[(1R,2R)-2-[5-[6-methoxy-3-[(3R,5S)-5-methoxycarbonyl-1-methylpyrrolidin-3-yl]oxyquinoxalin-2-yl]pent-4-ynyl]cyclopropyl]oxycarbonylamino]-3,3-dimethylbutanoic acid;methyl (2S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-1-methylpyrrolidine-2-carboxylate
• SMILES: C#CCCC[C@@H]1C[C@H]1OC(=O)CC(C(=O)O)C(C)(C)C.COC(=O)[C@@H]1C[C@@H](Oc2nc3cc(OC)ccc3nc2C#CCCC[C@@H]2C[C@H]2OC(=O)N[C@H](C(=O)O)C(C)(C)C)CN1C.COC(=O)[C@@H]1C[C@@H](Oc2nc3cc(OC)ccc3nc2Cl)CN1C
• InChI: InChI=1S/C31H40N4O8.C16H18ClN3O4.C16H24O4/c1-31(2,3)26(28(36)37)34-30(39)43-25-14-18(25)10-8-7-9-11-22-27(33-23-15-19(40-5)12-13-21(23)32-22)42-20-16-24(29(38)41-6)35(4)17-20;1-20-8-10(7-13(20)16(21)23-3)24-15-14(17)18-11-5-4-9(22-2)6-12(11)19-15;1-5-6-7-8-11-9-13(11)20-14(17)10-12(15(18)19)16(2,3)4/h12-13,15,18,20,24-26H,7-8,10,14,16-17H2,1-6H3,(H,34,39)(H,36,37);4-6,10,13H,7-8H2,1-3H3;1,11-13H,6-10H2,2-4H3,(H,18,19)/t18-,20-,24+,25-,26-;10-,13+;11-,12?,13-/m111/s1
• InChIKey: SGVUXIASIRCSPQ-WKLXPWEWSA-N
• XLogP: 8.17
• TPSA: 286.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 20
• Rotatable Bonds: 21
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1228.83
LogP ≤ 5	8.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-3,3-dimethyl-2-[2-oxo-2-[(1R,2R)-2-pent-4-ynylcyclopropyl]oxyethyl]butanoic acid;(2S)-2-[[(1R,2R)-2-[5-[6-methoxy-3-[(3R,5S)-5-methoxycarbonyl-1-methylpyrrolidin-3-yl]oxyquinoxalin-2-yl]pent-4-ynyl]cyclopropyl]oxycarbonylamino]-3,3-dimethylbutanoic acid;methyl (2S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-1-methylpyrrolidine-2-carboxylate?

The IUPAC name of (2S)-3,3-dimethyl-2-[2-oxo-2-[(1R,2R)-2-pent-4-ynylcyclopropyl]oxyethyl]butanoic acid;(2S)-2-[[(1R,2R)-2-[5-[6-methoxy-3-[(3R,5S)-5-methoxycarbonyl-1-methylpyrrolidin-3-yl]oxyquinoxalin-2-yl]pent-4-ynyl]cyclopropyl]oxycarbonylamino]-3,3-dimethylbutanoic acid;methyl (2S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-1-methylpyrrolidine-2-carboxylate (CID 160831462) is (2S)-3,3-dimethyl-2-[2-oxo-2-[(1R,2R)-2-pent-4-ynylcyclopropyl]oxyethyl]butanoic acid;(2S)-2-[[(1R,2R)-2-[5-[6-methoxy-3-[(3R,5S)-5-methoxycarbonyl-1-methylpyrrolidin-3-yl]oxyquinoxalin-2-yl]pent-4-ynyl]cyclopropyl]oxycarbonylamino]-3,3-dimethylbutanoic acid;methyl (2S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-1-methylpyrrolidine-2-carboxylate.

What is the SMILES notation for (2S)-3,3-dimethyl-2-[2-oxo-2-[(1R,2R)-2-pent-4-ynylcyclopropyl]oxyethyl]butanoic acid;(2S)-2-[[(1R,2R)-2-[5-[6-methoxy-3-[(3R,5S)-5-methoxycarbonyl-1-methylpyrrolidin-3-yl]oxyquinoxalin-2-yl]pent-4-ynyl]cyclopropyl]oxycarbonylamino]-3,3-dimethylbutanoic acid;methyl (2S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-1-methylpyrrolidine-2-carboxylate?

The canonical SMILES for (2S)-3,3-dimethyl-2-[2-oxo-2-[(1R,2R)-2-pent-4-ynylcyclopropyl]oxyethyl]butanoic acid;(2S)-2-[[(1R,2R)-2-[5-[6-methoxy-3-[(3R,5S)-5-methoxycarbonyl-1-methylpyrrolidin-3-yl]oxyquinoxalin-2-yl]pent-4-ynyl]cyclopropyl]oxycarbonylamino]-3,3-dimethylbutanoic acid;methyl (2S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-1-methylpyrrolidine-2-carboxylate is C#CCCC[C@@H]1C[C@H]1OC(=O)CC(C(=O)O)C(C)(C)C.COC(=O)[C@@H]1C[C@@H](Oc2nc3cc(OC)ccc3nc2C#CCCC[C@@H]2C[C@H]2OC(=O)N[C@H](C(=O)O)C(C)(C)C)CN1C.COC(=O)[C@@H]1C[C@@H](Oc2nc3cc(OC)ccc3nc2Cl)CN1C.

What is the InChIKey of (2S)-3,3-dimethyl-2-[2-oxo-2-[(1R,2R)-2-pent-4-ynylcyclopropyl]oxyethyl]butanoic acid;(2S)-2-[[(1R,2R)-2-[5-[6-methoxy-3-[(3R,5S)-5-methoxycarbonyl-1-methylpyrrolidin-3-yl]oxyquinoxalin-2-yl]pent-4-ynyl]cyclopropyl]oxycarbonylamino]-3,3-dimethylbutanoic acid;methyl (2S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-1-methylpyrrolidine-2-carboxylate?

The InChIKey is SGVUXIASIRCSPQ-WKLXPWEWSA-N. The full InChI is InChI=1S/C31H40N4O8.C16H18ClN3O4.C16H24O4/c1-31(2,3)26(28(36)37)34-30(39)43-25-14-18(25)10-8-7-9-11-22-27(33-23-15-19(40-5)12-13-21(23)32-22)42-20-16-24(29(38)41-6)35(4)17-20;1-20-8-10(7-13(20)16(21)23-3)24-15-14(17)18-11-5-4-9(22-2)6-12(11)19-15;1-5-6-7-8-11-9-13(11)20-14(17)10-12(15(18)19)16(2,3)4/h12-13,15,18,20,24-26H,7-8,10,14,16-17H2,1-6H3,(H,34,39)(H,36,37);4-6,10,13H,7-8H2,1-3H3;1,11-13H,6-10H2,2-4H3,(H,18,19)/t18-,20-,24+,25-,26-;10-,13+;11-,12?,13-/m111/s1.

What are the key properties of (2S)-3,3-dimethyl-2-[2-oxo-2-[(1R,2R)-2-pent-4-ynylcyclopropyl]oxyethyl]butanoic acid;(2S)-2-[[(1R,2R)-2-[5-[6-methoxy-3-[(3R,5S)-5-methoxycarbonyl-1-methylpyrrolidin-3-yl]oxyquinoxalin-2-yl]pent-4-ynyl]cyclopropyl]oxycarbonylamino]-3,3-dimethylbutanoic acid;methyl (2S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-1-methylpyrrolidine-2-carboxylate?

(2S)-3,3-dimethyl-2-[2-oxo-2-[(1R,2R)-2-pent-4-ynylcyclopropyl]oxyethyl]butanoic acid;(2S)-2-[[(1R,2R)-2-[5-[6-methoxy-3-[(3R,5S)-5-methoxycarbonyl-1-methylpyrrolidin-3-yl]oxyquinoxalin-2-yl]pent-4-ynyl]cyclopropyl]oxycarbonylamino]-3,3-dimethylbutanoic acid;methyl (2S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-1-methylpyrrolidine-2-carboxylate has a molecular weight of 1228.83 g/mol, XLogP of 8.17, 21 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3,3-dimethyl-2-[2-oxo-2-[(1R,2R)-2-pent-4-ynylcyclopropyl]oxyethyl]butanoic acid;(2S)-2-[[(1R,2R)-2-[5-[6-methoxy-3-[(3R,5S)-5-methoxycarbonyl-1-methylpyrrolidin-3-yl]oxyquinoxalin-2-yl]pent-4-ynyl]cyclopropyl]oxycarbonylamino]-3,3-dimethylbutanoic acid;methyl (2S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-1-methylpyrrolidine-2-carboxylate is sourced from PubChem (CID 160831462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).