(2S)-2-amino-3,3-dimethylbutanoic acid;cyclopentyl carbonochloridate;(2S)-2-(2-cyclopentyloxy-2-oxoethyl)-3,3-dimethylbutanoic acid;trans-(1R,2S)-1-[[(2S,4R)-4-(7-chloroquinolin-4-yl)oxy-1-[(2S)-2-(2-cyclopentyloxy-2-oxoethyl)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid;trans-ethyl (1R,2S)-1-[[(2S,4R)-4-(7-chloroquinolin-4-yl)oxy-1-[(2S)-2-(2-cyclopentyloxy-2-oxoethyl)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;trans-ethyl (1R,2S)-1-[[(2S,4R)-4-(7-chloroquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;dihydrochloride

C121H163Cl7N10O28 — CID 160681242

About (2S)-2-amino-3,3-dimethylbutanoic acid;cyclopentyl carbonochloridate;(2S)-2-(2-cyclopentyloxy-2-oxoethyl)-3,3-dimethylbutanoic acid;trans-(1R,2S)-1-[[(2S,4R)-4-(7-chloroquinolin-4-yl)oxy-1-[(2S)-2-(2-cyclopentyloxy-2-oxoethyl)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid;trans-ethyl (1R,2S)-1-[[(2S,4R)-4-(7-chloroquinolin-4-yl)oxy-1-[(2S)-2-(2-cyclopentyloxy-2-oxoethyl)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;trans-ethyl (1R,2S)-1-[[(2S,4R)-4-(7-chloroquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;dihydrochloride

(2S)-2-amino-3,3-dimethylbutanoic acid;cyclopentyl carbonochloridate;(2S)-2-(2-cyclopentyloxy-2-oxoethyl)-3,3-dimethylbutanoic acid;trans-(1R,2S)-1-[[(2S,4R)-4-(7-chloroquinolin-4-yl)oxy-1-[(2S)-2-(2-cyclopentyloxy-2-oxoethyl)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid;trans-ethyl (1R,2S)-1-[[(2S,4R)-4-(7-chloroquinolin-4-yl)oxy-1-[(2S)-2-(2-cyclopentyloxy-2-oxoethyl)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;trans-ethyl (1R,2S)-1-[[(2S,4R)-4-(7-chloroquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;dihydrochloride (PubChem CID 160681242) has the molecular formula C121H163Cl7N10O28 and a molecular weight of 2453.85 g/mol. Its IUPAC name is (2S)-2-amino-3,3-dimethylbutanoic acid;cyclopentyl carbonochloridate;(2S)-2-(2-cyclopentyloxy-2-oxoethyl)-3,3-dimethylbutanoic acid;trans-(1R,2S)-1-[[(2S,4R)-4-(7-chloroquinolin-4-yl)oxy-1-[(2S)-2-(2-cyclopentyloxy-2-oxoethyl)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid;trans-ethyl (1R,2S)-1-[[(2S,4R)-4-(7-chloroquinolin-4-yl)oxy-1-[(2S)-2-(2-cyclopentyloxy-2-oxoethyl)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;trans-ethyl (1R,2S)-1-[[(2S,4R)-4-(7-chloroquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;dihydrochloride.

Molecular Properties

• Compound Name: (2S)-2-amino-3,3-dimethylbutanoic acid;cyclopentyl carbonochloridate;(2S)-2-(2-cyclopentyloxy-2-oxoethyl)-3,3-dimethylbutanoic acid;trans-(1R,2S)-1-[[(2S,4R)-4-(7-chloroquinolin-4-yl)oxy-1-[(2S)-2-(2-cyclopentyloxy-2-oxoethyl)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid;trans-ethyl (1R,2S)-1-[[(2S,4R)-4-(7-chloroquinolin-4-yl)oxy-1-[(2S)-2-(2-cyclopentyloxy-2-oxoethyl)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;trans-ethyl (1R,2S)-1-[[(2S,4R)-4-(7-chloroquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;dihydrochloride
• PubChem CID: 160681242
• Molecular Formula: C121H163Cl7N10O28
• Molecular Weight: 2453.85 g/mol
• Exact Mass: 2448.95
• IUPAC Name: (2S)-2-amino-3,3-dimethylbutanoic acid;cyclopentyl carbonochloridate;(2S)-2-(2-cyclopentyloxy-2-oxoethyl)-3,3-dimethylbutanoic acid;trans-(1R,2S)-1-[[(2S,4R)-4-(7-chloroquinolin-4-yl)oxy-1-[(2S)-2-(2-cyclopentyloxy-2-oxoethyl)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid;trans-ethyl (1R,2S)-1-[[(2S,4R)-4-(7-chloroquinolin-4-yl)oxy-1-[(2S)-2-(2-cyclopentyloxy-2-oxoethyl)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;trans-ethyl (1R,2S)-1-[[(2S,4R)-4-(7-chloroquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;dihydrochloride
• SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2ccnc3cc(Cl)ccc23)CN1)C(=O)OCC.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2ccnc3cc(Cl)ccc23)CN1C(=O)[C@@H](CC(=O)OC1CCCC1)C(C)(C)C)C(=O)O.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2ccnc3cc(Cl)ccc23)CN1C(=O)[C@@H](CC(=O)OC1CCCC1)C(C)(C)C)C(=O)OCC.CC(C)(C)[C@H](CC(=O)OC1CCCC1)C(=O)O.CC(C)(C)[C@H](N)C(=O)O.Cl.Cl.O=C(Cl)OC1CCCC1.O=C(Cl)OC1CCCC1
• InChI: InChI=1S/C35H44ClN3O7.C33H40ClN3O7.C22H24ClN3O4.C13H22O4.2C6H9ClO2.C6H13NO2.2ClH/c1-6-21-19-35(21,33(43)44-7-2)38-31(41)28-17-24(45-29-14-15-37-27-16-22(36)12-13-25(27)29)20-39(28)32(42)26(34(3,4)5)18-30(40)46-23-10-8-9-11-23;1-5-19-17-33(19,31(41)42)36-29(39)26-15-22(43-27-12-13-35-25-14-20(34)10-11-23(25)27)18-37(26)30(40)24(32(2,3)4)16-28(38)44-21-8-6-7-9-21;1-3-13-11-22(13,21(28)29-4-2)26-20(27)18-10-15(12-25-18)30-19-7-8-24-17-9-14(23)5-6-16(17)19;1-13(2,3)10(12(15)16)8-11(14)17-9-6-4-5-7-9;2*7-6(8)9-5-3-1-2-4-5;1-6(2,3)4(7)5(8)9;;/h6,12-16,21,23-24,26,28H,1,7-11,17-20H2,2-5H3,(H,38,41);5,10-14,19,21-22,24,26H,1,6-9,15-18H2,2-4H3,(H,36,39)(H,41,42);3,5-9,13,15,18,25H,1,4,10-12H2,2H3,(H,26,27);9-10H,4-8H2,1-3H3,(H,15,16);2*5H,1-4H2;4H,7H2,1-3H3,(H,8,9);2*1H/t21-,24-,26-,28+,35-;19-,22-,24-,26+,33-;13-,15-,18+,22-;10-;;;4-;;/m1111..1../s1
• InChIKey: YZYGVXYTUYDYCD-MGVZVZKUSA-N
• XLogP: 21.45
• TPSA: 528.33 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 30
• Rotatable Bonds: 35
• Heavy Atoms: 166
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2453.85
LogP ≤ 5	21.45
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3,3-dimethylbutanoic acid;cyclopentyl carbonochloridate;(2S)-2-(2-cyclopentyloxy-2-oxoethyl)-3,3-dimethylbutanoic acid;trans-(1R,2S)-1-[[(2S,4R)-4-(7-chloroquinolin-4-yl)oxy-1-[(2S)-2-(2-cyclopentyloxy-2-oxoethyl)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid;trans-ethyl (1R,2S)-1-[[(2S,4R)-4-(7-chloroquinolin-4-yl)oxy-1-[(2S)-2-(2-cyclopentyloxy-2-oxoethyl)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;trans-ethyl (1R,2S)-1-[[(2S,4R)-4-(7-chloroquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;dihydrochloride?

The IUPAC name of (2S)-2-amino-3,3-dimethylbutanoic acid;cyclopentyl carbonochloridate;(2S)-2-(2-cyclopentyloxy-2-oxoethyl)-3,3-dimethylbutanoic acid;trans-(1R,2S)-1-[[(2S,4R)-4-(7-chloroquinolin-4-yl)oxy-1-[(2S)-2-(2-cyclopentyloxy-2-oxoethyl)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid;trans-ethyl (1R,2S)-1-[[(2S,4R)-4-(7-chloroquinolin-4-yl)oxy-1-[(2S)-2-(2-cyclopentyloxy-2-oxoethyl)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;trans-ethyl (1R,2S)-1-[[(2S,4R)-4-(7-chloroquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;dihydrochloride (CID 160681242) is (2S)-2-amino-3,3-dimethylbutanoic acid;cyclopentyl carbonochloridate;(2S)-2-(2-cyclopentyloxy-2-oxoethyl)-3,3-dimethylbutanoic acid;trans-(1R,2S)-1-[[(2S,4R)-4-(7-chloroquinolin-4-yl)oxy-1-[(2S)-2-(2-cyclopentyloxy-2-oxoethyl)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid;trans-ethyl (1R,2S)-1-[[(2S,4R)-4-(7-chloroquinolin-4-yl)oxy-1-[(2S)-2-(2-cyclopentyloxy-2-oxoethyl)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;trans-ethyl (1R,2S)-1-[[(2S,4R)-4-(7-chloroquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;dihydrochloride.

What is the SMILES notation for (2S)-2-amino-3,3-dimethylbutanoic acid;cyclopentyl carbonochloridate;(2S)-2-(2-cyclopentyloxy-2-oxoethyl)-3,3-dimethylbutanoic acid;trans-(1R,2S)-1-[[(2S,4R)-4-(7-chloroquinolin-4-yl)oxy-1-[(2S)-2-(2-cyclopentyloxy-2-oxoethyl)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid;trans-ethyl (1R,2S)-1-[[(2S,4R)-4-(7-chloroquinolin-4-yl)oxy-1-[(2S)-2-(2-cyclopentyloxy-2-oxoethyl)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;trans-ethyl (1R,2S)-1-[[(2S,4R)-4-(7-chloroquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;dihydrochloride?

The canonical SMILES for (2S)-2-amino-3,3-dimethylbutanoic acid;cyclopentyl carbonochloridate;(2S)-2-(2-cyclopentyloxy-2-oxoethyl)-3,3-dimethylbutanoic acid;trans-(1R,2S)-1-[[(2S,4R)-4-(7-chloroquinolin-4-yl)oxy-1-[(2S)-2-(2-cyclopentyloxy-2-oxoethyl)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid;trans-ethyl (1R,2S)-1-[[(2S,4R)-4-(7-chloroquinolin-4-yl)oxy-1-[(2S)-2-(2-cyclopentyloxy-2-oxoethyl)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;trans-ethyl (1R,2S)-1-[[(2S,4R)-4-(7-chloroquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;dihydrochloride is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2ccnc3cc(Cl)ccc23)CN1)C(=O)OCC.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2ccnc3cc(Cl)ccc23)CN1C(=O)[C@@H](CC(=O)OC1CCCC1)C(C)(C)C)C(=O)O.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2ccnc3cc(Cl)ccc23)CN1C(=O)[C@@H](CC(=O)OC1CCCC1)C(C)(C)C)C(=O)OCC.CC(C)(C)[C@H](CC(=O)OC1CCCC1)C(=O)O.CC(C)(C)[C@H](N)C(=O)O.Cl.Cl.O=C(Cl)OC1CCCC1.O=C(Cl)OC1CCCC1.

What is the InChIKey of (2S)-2-amino-3,3-dimethylbutanoic acid;cyclopentyl carbonochloridate;(2S)-2-(2-cyclopentyloxy-2-oxoethyl)-3,3-dimethylbutanoic acid;trans-(1R,2S)-1-[[(2S,4R)-4-(7-chloroquinolin-4-yl)oxy-1-[(2S)-2-(2-cyclopentyloxy-2-oxoethyl)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid;trans-ethyl (1R,2S)-1-[[(2S,4R)-4-(7-chloroquinolin-4-yl)oxy-1-[(2S)-2-(2-cyclopentyloxy-2-oxoethyl)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;trans-ethyl (1R,2S)-1-[[(2S,4R)-4-(7-chloroquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;dihydrochloride?

The InChIKey is YZYGVXYTUYDYCD-MGVZVZKUSA-N. The full InChI is InChI=1S/C35H44ClN3O7.C33H40ClN3O7.C22H24ClN3O4.C13H22O4.2C6H9ClO2.C6H13NO2.2ClH/c1-6-21-19-35(21,33(43)44-7-2)38-31(41)28-17-24(45-29-14-15-37-27-16-22(36)12-13-25(27)29)20-39(28)32(42)26(34(3,4)5)18-30(40)46-23-10-8-9-11-23;1-5-19-17-33(19,31(41)42)36-29(39)26-15-22(43-27-12-13-35-25-14-20(34)10-11-23(25)27)18-37(26)30(40)24(32(2,3)4)16-28(38)44-21-8-6-7-9-21;1-3-13-11-22(13,21(28)29-4-2)26-20(27)18-10-15(12-25-18)30-19-7-8-24-17-9-14(23)5-6-16(17)19;1-13(2,3)10(12(15)16)8-11(14)17-9-6-4-5-7-9;2*7-6(8)9-5-3-1-2-4-5;1-6(2,3)4(7)5(8)9;;/h6,12-16,21,23-24,26,28H,1,7-11,17-20H2,2-5H3,(H,38,41);5,10-14,19,21-22,24,26H,1,6-9,15-18H2,2-4H3,(H,36,39)(H,41,42);3,5-9,13,15,18,25H,1,4,10-12H2,2H3,(H,26,27);9-10H,4-8H2,1-3H3,(H,15,16);2*5H,1-4H2;4H,7H2,1-3H3,(H,8,9);2*1H/t21-,24-,26-,28+,35-;19-,22-,24-,26+,33-;13-,15-,18+,22-;10-;;;4-;;/m1111..1../s1.

What are the key properties of (2S)-2-amino-3,3-dimethylbutanoic acid;cyclopentyl carbonochloridate;(2S)-2-(2-cyclopentyloxy-2-oxoethyl)-3,3-dimethylbutanoic acid;trans-(1R,2S)-1-[[(2S,4R)-4-(7-chloroquinolin-4-yl)oxy-1-[(2S)-2-(2-cyclopentyloxy-2-oxoethyl)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid;trans-ethyl (1R,2S)-1-[[(2S,4R)-4-(7-chloroquinolin-4-yl)oxy-1-[(2S)-2-(2-cyclopentyloxy-2-oxoethyl)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;trans-ethyl (1R,2S)-1-[[(2S,4R)-4-(7-chloroquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;dihydrochloride?

(2S)-2-amino-3,3-dimethylbutanoic acid;cyclopentyl carbonochloridate;(2S)-2-(2-cyclopentyloxy-2-oxoethyl)-3,3-dimethylbutanoic acid;trans-(1R,2S)-1-[[(2S,4R)-4-(7-chloroquinolin-4-yl)oxy-1-[(2S)-2-(2-cyclopentyloxy-2-oxoethyl)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid;trans-ethyl (1R,2S)-1-[[(2S,4R)-4-(7-chloroquinolin-4-yl)oxy-1-[(2S)-2-(2-cyclopentyloxy-2-oxoethyl)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;trans-ethyl (1R,2S)-1-[[(2S,4R)-4-(7-chloroquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;dihydrochloride has a molecular weight of 2453.85 g/mol, XLogP of 21.45, 35 rotatable bonds, 8 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-3,3-dimethylbutanoic acid;cyclopentyl carbonochloridate;(2S)-2-(2-cyclopentyloxy-2-oxoethyl)-3,3-dimethylbutanoic acid;trans-(1R,2S)-1-[[(2S,4R)-4-(7-chloroquinolin-4-yl)oxy-1-[(2S)-2-(2-cyclopentyloxy-2-oxoethyl)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid;trans-ethyl (1R,2S)-1-[[(2S,4R)-4-(7-chloroquinolin-4-yl)oxy-1-[(2S)-2-(2-cyclopentyloxy-2-oxoethyl)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;trans-ethyl (1R,2S)-1-[[(2S,4R)-4-(7-chloroquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;dihydrochloride is sourced from PubChem (CID 160681242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).