tert-butyl (2S,4R)-4-[2-(2-diazoacetyl)-7-methoxyquinolin-4-yl]oxy-2-[[(1R,2S)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate

C29H33N5O8 — CID 91191884

IUPACtert-butyl (2S,4R)-4-[2-(2-diazoacetyl)-7-methoxyquinolin-4-yl]oxy-2-[[(1R,2S)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(C(=O)C=[N+]=[N-])nc3cc(OC)ccc23)CN1C(=O)OC(C)(C)C)C(=O)OC
InChIInChI=1S/C29H33N5O8/c1-7-16-13-29(16,26(37)40-6)33-25(36)22-11-18(15-34(22)27(38)42-28(2,3)4)41-24-12-21(23(35)14-31-30)32-20-10-17(39-5)8-9-19(20)24/h7-10,12,14,16,18,22H,1,11,13,15H2,2-6H3,(H,33,36)/t16-,18-,22+,29-/m1/s1
InChIKeyYZXPUGJQOWVUAX-CCGHDIGVSA-N
MW579.61 g/mol
LogP2.72
Rot. Bonds9

About tert-butyl (2S,4R)-4-[2-(2-diazoacetyl)-7-methoxyquinolin-4-yl]oxy-2-[[(1R,2S)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate

tert-butyl (2S,4R)-4-[2-(2-diazoacetyl)-7-methoxyquinolin-4-yl]oxy-2-[[(1R,2S)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 91191884) has the molecular formula C29H33N5O8 and a molecular weight of 579.61 g/mol. Its IUPAC name is tert-butyl (2S,4R)-4-[2-(2-diazoacetyl)-7-methoxyquinolin-4-yl]oxy-2-[[(1R,2S)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-4-[2-(2-diazoacetyl)-7-methoxyquinolin-4-yl]oxy-2-[[(1R,2S)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID91191884
Molecular FormulaC29H33N5O8
Molecular Weight579.61 g/mol
Exact Mass579.23
IUPAC Nametert-butyl (2S,4R)-4-[2-(2-diazoacetyl)-7-methoxyquinolin-4-yl]oxy-2-[[(1R,2S)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(C(=O)C=[N+]=[N-])nc3cc(OC)ccc23)CN1C(=O)OC(C)(C)C)C(=O)OC
InChIInChI=1S/C29H33N5O8/c1-7-16-13-29(16,26(37)40-6)33-25(36)22-11-18(15-34(22)27(38)42-28(2,3)4)41-24-12-21(23(35)14-31-30)32-20-10-17(39-5)8-9-19(20)24/h7-10,12,14,16,18,22H,1,11,13,15H2,2-6H3,(H,33,36)/t16-,18-,22+,29-/m1/s1
InChIKeyYZXPUGJQOWVUAX-CCGHDIGVSA-N
XLogP2.72
TPSA169.76 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.61
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2S,4R)-4-[2-(2-diazoacetyl)-7-methoxyquinolin-4-yl]oxy-2-[[(1R,2R)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate;bis(4-[(3R,5S)-5-[[(1R,2R)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-7-methoxyquinoline-2-carboxylic acid);methane;methyl 4-[(3R,5S)-5-[[(1R,2R)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-7-methoxyquinoline-2-carboxylate;2-methylpropyl carbonochloridate
CID 161061094
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
CID 161199234
CID 161199234
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
(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
CID 158812998
CID 158812998
tert-butyl (2S,4R)-2-[[(1R)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamothioyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-1-carboxylate
CID 59127598
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)-2-[[(1R,2S)-1-acetyl-2-ethenylcyclopropyl]carbamoyl]-4-[2-(2-amino-1,3-thiazol-4-yl)-7-methylquinolin-4-yl]oxypyrrolidine-1-carboxylate
CID 58680694
methyl (2R)-1-[[4-[2-(2-acetamido-1,3-thiazol-4-yl)-7-methoxyquinolin-4-yl]oxy-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate
CID 59901260
disodium;tert-butyl (2S,4R)-4-[2-(2-bromoacetyl)-7-methoxyquinolin-4-yl]oxy-2-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate;tert-butyl (2S,4R)-2-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-(7-methoxy-2-propanoylquinolin-4-yl)oxypyrrolidine-1-carboxylate;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;methane;methyl 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;propan-2-ylthiourea;hydroxide;hydrobromide
CID 159822113

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-4-[2-(2-diazoacetyl)-7-methoxyquinolin-4-yl]oxy-2-[[(1R,2S)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of 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) is tert-butyl (2S,4R)-4-[2-(2-diazoacetyl)-7-methoxyquinolin-4-yl]oxy-2-[[(1R,2S)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-4-[2-(2-diazoacetyl)-7-methoxyquinolin-4-yl]oxy-2-[[(1R,2S)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-4-[2-(2-diazoacetyl)-7-methoxyquinolin-4-yl]oxy-2-[[(1R,2S)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(C(=O)C=[N+]=[N-])nc3cc(OC)ccc23)CN1C(=O)OC(C)(C)C)C(=O)OC.
What is the InChIKey of tert-butyl (2S,4R)-4-[2-(2-diazoacetyl)-7-methoxyquinolin-4-yl]oxy-2-[[(1R,2S)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is YZXPUGJQOWVUAX-CCGHDIGVSA-N. The full InChI is InChI=1S/C29H33N5O8/c1-7-16-13-29(16,26(37)40-6)33-25(36)22-11-18(15-34(22)27(38)42-28(2,3)4)41-24-12-21(23(35)14-31-30)32-20-10-17(39-5)8-9-19(20)24/h7-10,12,14,16,18,22H,1,11,13,15H2,2-6H3,(H,33,36)/t16-,18-,22+,29-/m1/s1.
What are the key properties of tert-butyl (2S,4R)-4-[2-(2-diazoacetyl)-7-methoxyquinolin-4-yl]oxy-2-[[(1R,2S)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-4-[2-(2-diazoacetyl)-7-methoxyquinolin-4-yl]oxy-2-[[(1R,2S)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 579.61 g/mol, XLogP of 2.72, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-4-[2-(2-diazoacetyl)-7-methoxyquinolin-4-yl]oxy-2-[[(1R,2S)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 91191884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).