[(3S,5S)-5-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-1-[hept-6-enyl-[(4-methoxyphenyl)methyl]carbamoyl]pyrrolidin-3-yl] 4-nitrosobenzoate

C36H44N4O8 — CID 88576070

IUPAC[(3S,5S)-5-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-1-[hept-6-enyl-[(4-methoxyphenyl)methyl]carbamoyl]pyrrolidin-3-yl] 4-nitrosobenzoate
SMILESC=CCCCCCN(Cc1ccc(OC)cc1)C(=O)N1C[C@@H](OC(=O)c2ccc(N=O)cc2)C[C@H]1C(=O)N[C@]1(C(=O)OCC)C[C@H]1C=C
InChIInChI=1S/C36H44N4O8/c1-5-8-9-10-11-20-39(23-25-12-18-29(46-4)19-13-25)35(44)40-24-30(48-33(42)26-14-16-28(38-45)17-15-26)21-31(40)32(41)37-36(22-27(36)6-2)34(43)47-7-3/h5-6,12-19,27,30-31H,1-2,7-11,20-24H2,3-4H3,(H,37,41)/t27-,30+,31+,36-/m1/s1
InChIKeySWNRHWYPEBIKFL-WRBWKYSVSA-N
MW660.77 g/mol
LogP5.69
Rot. Bonds17

About [(3S,5S)-5-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-1-[hept-6-enyl-[(4-methoxyphenyl)methyl]carbamoyl]pyrrolidin-3-yl] 4-nitrosobenzoate

[(3S,5S)-5-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-1-[hept-6-enyl-[(4-methoxyphenyl)methyl]carbamoyl]pyrrolidin-3-yl] 4-nitrosobenzoate (PubChem CID 88576070) has the molecular formula C36H44N4O8 and a molecular weight of 660.77 g/mol. Its IUPAC name is [(3S,5S)-5-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-1-[hept-6-enyl-[(4-methoxyphenyl)methyl]carbamoyl]pyrrolidin-3-yl] 4-nitrosobenzoate.

Molecular Properties

Compound Name[(3S,5S)-5-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-1-[hept-6-enyl-[(4-methoxyphenyl)methyl]carbamoyl]pyrrolidin-3-yl] 4-nitrosobenzoate
PubChem CID88576070
Molecular FormulaC36H44N4O8
Molecular Weight660.77 g/mol
Exact Mass660.32
IUPAC Name[(3S,5S)-5-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-1-[hept-6-enyl-[(4-methoxyphenyl)methyl]carbamoyl]pyrrolidin-3-yl] 4-nitrosobenzoate
SMILESC=CCCCCCN(Cc1ccc(OC)cc1)C(=O)N1C[C@@H](OC(=O)c2ccc(N=O)cc2)C[C@H]1C(=O)N[C@]1(C(=O)OCC)C[C@H]1C=C
InChIInChI=1S/C36H44N4O8/c1-5-8-9-10-11-20-39(23-25-12-18-29(46-4)19-13-25)35(44)40-24-30(48-33(42)26-14-16-28(38-45)17-15-26)21-31(40)32(41)37-36(22-27(36)6-2)34(43)47-7-3/h5-6,12-19,27,30-31H,1-2,7-11,20-24H2,3-4H3,(H,37,41)/t27-,30+,31+,36-/m1/s1
InChIKeySWNRHWYPEBIKFL-WRBWKYSVSA-N
XLogP5.69
TPSA143.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.77
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[5-[(2-ethenyl-1-ethoxycarbonylcyclopropyl)carbamoyl]-1-[hept-6-enyl-[(4-methoxyphenyl)methyl]carbamoyl]pyrrolidin-3-yl] 4-nitrobenzoate
CID 66870506
[(3S,5S)-5-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-1-[hex-5-enyl(methyl)carbamoyl]pyrrolidin-3-yl] 4-nitrobenzoate;[(3S,5S)-5-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-nitrobenzoate
CID 159150192
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
tert-butyl (2S,4R)-2-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-(4-nitrobenzoyl)oxypyrrolidine-1-carboxylate
CID 59165437
[1-[[2-[(2-ethenyl-1-ethoxycarbonylcyclopropyl)carbamoyl]-4-methoxyphenyl]methyl-hept-6-enylcarbamoyl]pyrrolidin-3-yl] 4-nitrobenzoate
CID 142785666
[(3S,5S)-5-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-1-[hept-6-enyl-[(4-methoxyphenyl)methyl]carbamoyl]pyrrolidin-3-yl] 4-nitrobenzoate;ethyl (1S,4R,6S,7Z,18S)-18-hydroxy-14-[(4-methoxyphenyl)methyl]-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;ethyl (1S,4R,6S,7Z,18R)-14-[(4-methoxyphenyl)methyl]-18-(2-methoxy-6-phenylpyrimidin-4-yl)oxy-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;(1S,4R,6S,7Z,18R)-14-[(4-methoxyphenyl)methyl]-18-(2-methoxy-6-phenylpyrimidin-4-yl)oxy-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 160528245
ethyl (1R)-2-ethenyl-1-[[(2S,4R)-1-[hex-5-enyl-[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate;molecular hydrogen
CID 143405054
[(3R,5S)-5-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidin-3-yl] isoindole-2-carboxylate
CID 172802437
tert-butyl 2-[[(1R)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamoyl]-4-(4-nitrobenzoyl)oxypyrrolidine-1-carboxylate
CID 143158318
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
ethyl 2-ethenyl-1-[[4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-6-enoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate
CID 20765313
(2S,4R)-2-[[(1S,2R)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylic acid
CID 90874771

Frequently Asked Questions

What is the IUPAC name of [(3S,5S)-5-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-1-[hept-6-enyl-[(4-methoxyphenyl)methyl]carbamoyl]pyrrolidin-3-yl] 4-nitrosobenzoate?
The IUPAC name of [(3S,5S)-5-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-1-[hept-6-enyl-[(4-methoxyphenyl)methyl]carbamoyl]pyrrolidin-3-yl] 4-nitrosobenzoate (CID 88576070) is [(3S,5S)-5-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-1-[hept-6-enyl-[(4-methoxyphenyl)methyl]carbamoyl]pyrrolidin-3-yl] 4-nitrosobenzoate.
What is the SMILES notation for [(3S,5S)-5-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-1-[hept-6-enyl-[(4-methoxyphenyl)methyl]carbamoyl]pyrrolidin-3-yl] 4-nitrosobenzoate?
The canonical SMILES for [(3S,5S)-5-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-1-[hept-6-enyl-[(4-methoxyphenyl)methyl]carbamoyl]pyrrolidin-3-yl] 4-nitrosobenzoate is C=CCCCCCN(Cc1ccc(OC)cc1)C(=O)N1C[C@@H](OC(=O)c2ccc(N=O)cc2)C[C@H]1C(=O)N[C@]1(C(=O)OCC)C[C@H]1C=C.
What is the InChIKey of [(3S,5S)-5-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-1-[hept-6-enyl-[(4-methoxyphenyl)methyl]carbamoyl]pyrrolidin-3-yl] 4-nitrosobenzoate?
The InChIKey is SWNRHWYPEBIKFL-WRBWKYSVSA-N. The full InChI is InChI=1S/C36H44N4O8/c1-5-8-9-10-11-20-39(23-25-12-18-29(46-4)19-13-25)35(44)40-24-30(48-33(42)26-14-16-28(38-45)17-15-26)21-31(40)32(41)37-36(22-27(36)6-2)34(43)47-7-3/h5-6,12-19,27,30-31H,1-2,7-11,20-24H2,3-4H3,(H,37,41)/t27-,30+,31+,36-/m1/s1.
What are the key properties of [(3S,5S)-5-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-1-[hept-6-enyl-[(4-methoxyphenyl)methyl]carbamoyl]pyrrolidin-3-yl] 4-nitrosobenzoate?
[(3S,5S)-5-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-1-[hept-6-enyl-[(4-methoxyphenyl)methyl]carbamoyl]pyrrolidin-3-yl] 4-nitrosobenzoate has a molecular weight of 660.77 g/mol, XLogP of 5.69, 17 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5S)-5-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-1-[hept-6-enyl-[(4-methoxyphenyl)methyl]carbamoyl]pyrrolidin-3-yl] 4-nitrosobenzoate is sourced from PubChem (CID 88576070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).