trans-ethyl (1R,2S)-1-[2-[(2S,4R)-4-(4,5-dibromo-6-oxopyridazin-1-yl)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate

C29H40Br2N4O7 — CID 160518652

IUPACtrans-ethyl (1R,2S)-1-[2-[(2S,4R)-4-(4,5-dibromo-6-oxopyridazin-1-yl)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate
SMILESC=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](n2ncc(Br)c(Br)c2=O)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)OCC
InChIInChI=1S/C29H40Br2N4O7/c1-9-16-12-29(16,25(39)41-10-2)13-20(36)19-11-17(35-23(37)21(31)18(30)14-32-35)15-34(19)24(38)22(27(3,4)5)33-26(40)42-28(6,7)8/h9,14,16-17,19,22H,1,10-13,15H2,2-8H3,(H,33,40)/t16-,17-,19+,22-,29-/m1/s1
InChIKeyNYNDDWVKEVZOEG-FHFPIJAVSA-N
MW716.47 g/mol
LogP4.56
Rot. Bonds9

About trans-ethyl (1R,2S)-1-[2-[(2S,4R)-4-(4,5-dibromo-6-oxopyridazin-1-yl)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate

trans-ethyl (1R,2S)-1-[2-[(2S,4R)-4-(4,5-dibromo-6-oxopyridazin-1-yl)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate (PubChem CID 160518652) has the molecular formula C29H40Br2N4O7 and a molecular weight of 716.47 g/mol. Its IUPAC name is trans-ethyl (1R,2S)-1-[2-[(2S,4R)-4-(4,5-dibromo-6-oxopyridazin-1-yl)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-ethyl (1R,2S)-1-[2-[(2S,4R)-4-(4,5-dibromo-6-oxopyridazin-1-yl)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate
PubChem CID160518652
Molecular FormulaC29H40Br2N4O7
Molecular Weight716.47 g/mol
Exact Mass714.13
IUPAC Nametrans-ethyl (1R,2S)-1-[2-[(2S,4R)-4-(4,5-dibromo-6-oxopyridazin-1-yl)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate
SMILESC=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](n2ncc(Br)c(Br)c2=O)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)OCC
InChIInChI=1S/C29H40Br2N4O7/c1-9-16-12-29(16,25(39)41-10-2)13-20(36)19-11-17(35-23(37)21(31)18(30)14-32-35)15-34(19)24(38)22(27(3,4)5)33-26(40)42-28(6,7)8/h9,14,16-17,19,22H,1,10-13,15H2,2-8H3,(H,33,40)/t16-,17-,19+,22-,29-/m1/s1
InChIKeyNYNDDWVKEVZOEG-FHFPIJAVSA-N
XLogP4.56
TPSA136.90 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500716.47
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze trans-ethyl (1R,2S)-1-[2-[(2S,4R)-4-(4,5-dibromo-6-oxopyridazin-1-yl)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate with MolForge

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Related Compounds

4,5-dibromo-1H-pyridazin-6-one;trans-ethyl (1R,2S)-1-[[(2S,4R)-4-(4,5-dibromo-6-oxopyridazin-1-yl)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;trans-ethyl (1R,2S)-1-[[(2S,4S)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate
CID 158441874
CID 59661290
CID 59661290
trans-ethyl (1R,2S)-2-ethenyl-1-[2-[(2S,4S)-4-hydroxy-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxylate
CID 59148043
CID 59661294
CID 59661294
tert-butyl (2S,4S)-4-(4-bromophenyl)sulfonyloxy-2-[2-[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]acetyl]pyrrolidine-1-carboxylate
CID 158736256
methyl 2-ethenyl-1-[2-[4-methoxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxylate
CID 158882993
1-[[4-(benzotriazol-2-yl)-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
CID 11410296
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[4-(2,3-dihydro-1H-inden-2-yl)-6-oxo-5-phenylpyridazin-1-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 24950447
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-2-ethenyl-1-(thiophen-2-ylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-(6-oxo-4,5-diphenylpyridazin-1-yl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 24950448
trans-ethyl (1R,2S)-2-ethenyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclopropane-1-carboxylate
CID 58192155
ethyl 1-[[(2S,4R)-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(naphthalen-2-ylmethoxy)pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate
CID 118934741
1-[[1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[5-(4-ethoxyphenyl)tetrazol-2-yl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
CID 24809679

Frequently Asked Questions

What is the IUPAC name of trans-ethyl (1R,2S)-1-[2-[(2S,4R)-4-(4,5-dibromo-6-oxopyridazin-1-yl)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate?
The IUPAC name of trans-ethyl (1R,2S)-1-[2-[(2S,4R)-4-(4,5-dibromo-6-oxopyridazin-1-yl)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate (CID 160518652) is trans-ethyl (1R,2S)-1-[2-[(2S,4R)-4-(4,5-dibromo-6-oxopyridazin-1-yl)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate.
What is the SMILES notation for trans-ethyl (1R,2S)-1-[2-[(2S,4R)-4-(4,5-dibromo-6-oxopyridazin-1-yl)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate?
The canonical SMILES for trans-ethyl (1R,2S)-1-[2-[(2S,4R)-4-(4,5-dibromo-6-oxopyridazin-1-yl)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate is C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](n2ncc(Br)c(Br)c2=O)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)OCC.
What is the InChIKey of trans-ethyl (1R,2S)-1-[2-[(2S,4R)-4-(4,5-dibromo-6-oxopyridazin-1-yl)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate?
The InChIKey is NYNDDWVKEVZOEG-FHFPIJAVSA-N. The full InChI is InChI=1S/C29H40Br2N4O7/c1-9-16-12-29(16,25(39)41-10-2)13-20(36)19-11-17(35-23(37)21(31)18(30)14-32-35)15-34(19)24(38)22(27(3,4)5)33-26(40)42-28(6,7)8/h9,14,16-17,19,22H,1,10-13,15H2,2-8H3,(H,33,40)/t16-,17-,19+,22-,29-/m1/s1.
What are the key properties of trans-ethyl (1R,2S)-1-[2-[(2S,4R)-4-(4,5-dibromo-6-oxopyridazin-1-yl)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate?
trans-ethyl (1R,2S)-1-[2-[(2S,4R)-4-(4,5-dibromo-6-oxopyridazin-1-yl)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate has a molecular weight of 716.47 g/mol, XLogP of 4.56, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for trans-ethyl (1R,2S)-1-[2-[(2S,4R)-4-(4,5-dibromo-6-oxopyridazin-1-yl)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate is sourced from PubChem (CID 160518652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).