tert-butyl (4R)-2-[[(1R,2R)-1-ethoxycarbonyl-2-methylcyclopropyl]carbamoyl]-4-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-1-carboxylate

C33H42N4O7S — CID 146752702

IUPACtert-butyl (4R)-2-[[(1R,2R)-1-ethoxycarbonyl-2-methylcyclopropyl]carbamoyl]-4-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-1-carboxylate
SMILESCCOC(=O)[C@@]1(NC(=O)C2C[C@@H](Oc3cc(-c4nc(C(C)C)cs4)nc4cc(OC)ccc34)CN2C(=O)OC(C)(C)C)C[C@H]1C
InChIInChI=1S/C33H42N4O7S/c1-9-42-30(39)33(15-19(33)4)36-28(38)26-13-21(16-37(26)31(40)44-32(5,6)7)43-27-14-24(29-35-25(17-45-29)18(2)3)34-23-12-20(41-8)10-11-22(23)27/h10-12,14,17-19,21,26H,9,13,15-16H2,1-8H3,(H,36,38)/t19-,21-,26?,33-/m1/s1
InChIKeyRNSIWRPFXHOFPB-NIQNDDNJSA-N
MW638.79 g/mol
LogP5.70
Rot. Bonds9

About tert-butyl (4R)-2-[[(1R,2R)-1-ethoxycarbonyl-2-methylcyclopropyl]carbamoyl]-4-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-1-carboxylate

tert-butyl (4R)-2-[[(1R,2R)-1-ethoxycarbonyl-2-methylcyclopropyl]carbamoyl]-4-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-1-carboxylate (PubChem CID 146752702) has the molecular formula C33H42N4O7S and a molecular weight of 638.79 g/mol. Its IUPAC name is tert-butyl (4R)-2-[[(1R,2R)-1-ethoxycarbonyl-2-methylcyclopropyl]carbamoyl]-4-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R)-2-[[(1R,2R)-1-ethoxycarbonyl-2-methylcyclopropyl]carbamoyl]-4-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-1-carboxylate
PubChem CID146752702
Molecular FormulaC33H42N4O7S
Molecular Weight638.79 g/mol
Exact Mass638.28
IUPAC Nametert-butyl (4R)-2-[[(1R,2R)-1-ethoxycarbonyl-2-methylcyclopropyl]carbamoyl]-4-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-1-carboxylate
SMILESCCOC(=O)[C@@]1(NC(=O)C2C[C@@H](Oc3cc(-c4nc(C(C)C)cs4)nc4cc(OC)ccc34)CN2C(=O)OC(C)(C)C)C[C@H]1C
InChIInChI=1S/C33H42N4O7S/c1-9-42-30(39)33(15-19(33)4)36-28(38)26-13-21(16-37(26)31(40)44-32(5,6)7)43-27-14-24(29-35-25(17-45-29)18(2)3)34-23-12-20(41-8)10-11-22(23)27/h10-12,14,17-19,21,26H,9,13,15-16H2,1-8H3,(H,36,38)/t19-,21-,26?,33-/m1/s1
InChIKeyRNSIWRPFXHOFPB-NIQNDDNJSA-N
XLogP5.70
TPSA129.18 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.79
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze tert-butyl (4R)-2-[[(1R,2R)-1-ethoxycarbonyl-2-methylcyclopropyl]carbamoyl]-4-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-ethenyl-1-[[1-[hept-6-enyl-[(4-methoxyphenyl)methyl]carbamoyl]-4-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate
CID 66871827
sodium 4-[(3R,5S)-5-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-7-methoxyquinoline-2-carboxylate
CID 59997154
tert-butyl (2S,4R)-4-[8-chloro-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate;trans-ethyl (1R,2S)-1-[[(2S,4R)-4-[8-chloro-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate
CID 159128131
trans-(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
CID 67121971
trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S,4R)-1-(hept-6-enylcarbamoyl)-4-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate;trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S,4R)-4-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate
CID 158028138
(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-[[(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-(7-chloroquinolin-4-yl)oxy-2-[[(1R,2R)-1-ethoxycarbonyl-2-methylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate
CID 129082532
tert-butyl 2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-1-carboxylate
CID 67992203
tert-butyl (2S,4R)-2-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-(7-methoxyquinolin-4-yl)oxypyrrolidine-1-carboxylate;molecular hydrogen
CID 142833799
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
(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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-2-[[(1R,2R)-1-ethoxycarbonyl-2-methylcyclopropyl]carbamoyl]-4-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (4R)-2-[[(1R,2R)-1-ethoxycarbonyl-2-methylcyclopropyl]carbamoyl]-4-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-1-carboxylate (CID 146752702) is tert-butyl (4R)-2-[[(1R,2R)-1-ethoxycarbonyl-2-methylcyclopropyl]carbamoyl]-4-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (4R)-2-[[(1R,2R)-1-ethoxycarbonyl-2-methylcyclopropyl]carbamoyl]-4-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (4R)-2-[[(1R,2R)-1-ethoxycarbonyl-2-methylcyclopropyl]carbamoyl]-4-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-1-carboxylate is CCOC(=O)[C@@]1(NC(=O)C2C[C@@H](Oc3cc(-c4nc(C(C)C)cs4)nc4cc(OC)ccc34)CN2C(=O)OC(C)(C)C)C[C@H]1C.
What is the InChIKey of tert-butyl (4R)-2-[[(1R,2R)-1-ethoxycarbonyl-2-methylcyclopropyl]carbamoyl]-4-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-1-carboxylate?
The InChIKey is RNSIWRPFXHOFPB-NIQNDDNJSA-N. The full InChI is InChI=1S/C33H42N4O7S/c1-9-42-30(39)33(15-19(33)4)36-28(38)26-13-21(16-37(26)31(40)44-32(5,6)7)43-27-14-24(29-35-25(17-45-29)18(2)3)34-23-12-20(41-8)10-11-22(23)27/h10-12,14,17-19,21,26H,9,13,15-16H2,1-8H3,(H,36,38)/t19-,21-,26?,33-/m1/s1.
What are the key properties of tert-butyl (4R)-2-[[(1R,2R)-1-ethoxycarbonyl-2-methylcyclopropyl]carbamoyl]-4-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-1-carboxylate?
tert-butyl (4R)-2-[[(1R,2R)-1-ethoxycarbonyl-2-methylcyclopropyl]carbamoyl]-4-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-1-carboxylate has a molecular weight of 638.79 g/mol, XLogP of 5.70, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R)-2-[[(1R,2R)-1-ethoxycarbonyl-2-methylcyclopropyl]carbamoyl]-4-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-1-carboxylate is sourced from PubChem (CID 146752702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).