tert-butyl (2S,4R)-2-[[(1R)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamothioyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-1-carboxylate

C33H37N3O6S — CID 59127598

IUPACtert-butyl (2S,4R)-2-[[(1R)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamothioyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-1-carboxylate
SMILESC=CC1C[C@]1(NC(=S)[C@@H]1C[C@@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)CN1C(=O)OC(C)(C)C)C(=O)OC
InChIInChI=1S/C33H37N3O6S/c1-7-21-18-33(21,30(37)40-6)35-29(43)27-16-23(19-36(27)31(38)42-32(2,3)4)41-28-17-25(20-11-9-8-10-12-20)34-26-15-22(39-5)13-14-24(26)28/h7-15,17,21,23,27H,1,16,18-19H2,2-6H3,(H,35,43)/t21?,23-,27+,33-/m1/s1
InChIKeyXPMKTZWZZSYWSS-SFJJVGLASA-N
MW603.74 g/mol
LogP5.70
Rot. Bonds8

About tert-butyl (2S,4R)-2-[[(1R)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamothioyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-1-carboxylate

tert-butyl (2S,4R)-2-[[(1R)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamothioyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-1-carboxylate (PubChem CID 59127598) has the molecular formula C33H37N3O6S and a molecular weight of 603.74 g/mol. Its IUPAC name is tert-butyl (2S,4R)-2-[[(1R)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamothioyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-2-[[(1R)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamothioyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-1-carboxylate
PubChem CID59127598
Molecular FormulaC33H37N3O6S
Molecular Weight603.74 g/mol
Exact Mass603.24
IUPAC Nametert-butyl (2S,4R)-2-[[(1R)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamothioyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-1-carboxylate
SMILESC=CC1C[C@]1(NC(=S)[C@@H]1C[C@@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)CN1C(=O)OC(C)(C)C)C(=O)OC
InChIInChI=1S/C33H37N3O6S/c1-7-21-18-33(21,30(37)40-6)35-29(43)27-16-23(19-36(27)31(38)42-32(2,3)4)41-28-17-25(20-11-9-8-10-12-20)34-26-15-22(39-5)13-14-24(26)28/h7-15,17,21,23,27H,1,16,18-19H2,2-6H3,(H,35,43)/t21?,23-,27+,33-/m1/s1
InChIKeyXPMKTZWZZSYWSS-SFJJVGLASA-N
XLogP5.70
TPSA99.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.74
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(1R)-2-ethenyl-1-[[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
CID 59412431
tert-butyl (2S,4R)-4-[2-(2-acetamido-1,3-thiazol-4-yl)-7-methoxyquinolin-4-yl]oxy-2-[[(1R,2R)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate
CID 59809239
tert-butyl (2S,4R)-2-[[(1R)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamoyl]-4-[7-methoxy-2-[2-(2-oxopropyl)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-1-carboxylate
CID 70329789
tert-butyl (2S,4R)-4-[2-(2-diazoacetyl)-7-methoxyquinolin-4-yl]oxy-2-[[(1R,2S)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate
CID 91191884
(1R)-2-ethenyl-1-[[(2S,4S)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
CID 58766477
(1R)-2-ethyl-1-[[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
CID 59907519
tert-butyl (2S,4R)-2-(2-hydroxyacetyl)-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-1-carboxylate
CID 58194889
trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
CID 5271294
tert-butyl (2S,4R)-2-[[2-ethenyl-1-[[2-[(9-methoxy-9-oxononanoyl)amino]phenyl]sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-1-carboxylate
CID 87439694
ethyl 2-ethenyl-1-[[4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate
CID 20765314
trans-(1R,2S)-1-[[(2S)-1-[(2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
CID 123667819
CID 161199234
CID 161199234

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-2-[[(1R)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamothioyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-2-[[(1R)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamothioyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-1-carboxylate (CID 59127598) is tert-butyl (2S,4R)-2-[[(1R)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamothioyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-2-[[(1R)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamothioyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-2-[[(1R)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamothioyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-1-carboxylate is C=CC1C[C@]1(NC(=S)[C@@H]1C[C@@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)CN1C(=O)OC(C)(C)C)C(=O)OC.
What is the InChIKey of tert-butyl (2S,4R)-2-[[(1R)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamothioyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-1-carboxylate?
The InChIKey is XPMKTZWZZSYWSS-SFJJVGLASA-N. The full InChI is InChI=1S/C33H37N3O6S/c1-7-21-18-33(21,30(37)40-6)35-29(43)27-16-23(19-36(27)31(38)42-32(2,3)4)41-28-17-25(20-11-9-8-10-12-20)34-26-15-22(39-5)13-14-24(26)28/h7-15,17,21,23,27H,1,16,18-19H2,2-6H3,(H,35,43)/t21?,23-,27+,33-/m1/s1.
What are the key properties of tert-butyl (2S,4R)-2-[[(1R)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamothioyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-2-[[(1R)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamothioyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-1-carboxylate has a molecular weight of 603.74 g/mol, XLogP of 5.70, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-2-[[(1R)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamothioyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-1-carboxylate is sourced from PubChem (CID 59127598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).