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

C36H44N4O9 — CID 66870506

IUPAC[5-[(2-ethenyl-1-ethoxycarbonylcyclopropyl)carbamoyl]-1-[hept-6-enyl-[(4-methoxyphenyl)methyl]carbamoyl]pyrrolidin-3-yl] 4-nitrobenzoate
SMILESC=CCCCCCN(Cc1ccc(OC)cc1)C(=O)N1CC(OC(=O)c2ccc([N+](=O)[O-])cc2)CC1C(=O)NC1(C(=O)OCC)CC1C=C
InChIInChI=1S/C36H44N4O9/c1-5-8-9-10-11-20-38(23-25-12-18-29(47-4)19-13-25)35(44)39-24-30(49-33(42)26-14-16-28(17-15-26)40(45)46)21-31(39)32(41)37-36(22-27(36)6-2)34(43)48-7-3/h5-6,12-19,27,30-31H,1-2,7-11,20-24H2,3-4H3,(H,37,41)
InChIKeyQWLRWIPJKBWQIN-UHFFFAOYSA-N
MW676.77 g/mol
LogP5.20
Rot. Bonds17

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

[5-[(2-ethenyl-1-ethoxycarbonylcyclopropyl)carbamoyl]-1-[hept-6-enyl-[(4-methoxyphenyl)methyl]carbamoyl]pyrrolidin-3-yl] 4-nitrobenzoate (PubChem CID 66870506) has the molecular formula C36H44N4O9 and a molecular weight of 676.77 g/mol. Its IUPAC name is [5-[(2-ethenyl-1-ethoxycarbonylcyclopropyl)carbamoyl]-1-[hept-6-enyl-[(4-methoxyphenyl)methyl]carbamoyl]pyrrolidin-3-yl] 4-nitrobenzoate.

Molecular Properties

Compound Name[5-[(2-ethenyl-1-ethoxycarbonylcyclopropyl)carbamoyl]-1-[hept-6-enyl-[(4-methoxyphenyl)methyl]carbamoyl]pyrrolidin-3-yl] 4-nitrobenzoate
PubChem CID66870506
Molecular FormulaC36H44N4O9
Molecular Weight676.77 g/mol
Exact Mass676.31
IUPAC Name[5-[(2-ethenyl-1-ethoxycarbonylcyclopropyl)carbamoyl]-1-[hept-6-enyl-[(4-methoxyphenyl)methyl]carbamoyl]pyrrolidin-3-yl] 4-nitrobenzoate
SMILESC=CCCCCCN(Cc1ccc(OC)cc1)C(=O)N1CC(OC(=O)c2ccc([N+](=O)[O-])cc2)CC1C(=O)NC1(C(=O)OCC)CC1C=C
InChIInChI=1S/C36H44N4O9/c1-5-8-9-10-11-20-38(23-25-12-18-29(47-4)19-13-25)35(44)39-24-30(49-33(42)26-14-16-28(17-15-26)40(45)46)21-31(39)32(41)37-36(22-27(36)6-2)34(43)48-7-3/h5-6,12-19,27,30-31H,1-2,7-11,20-24H2,3-4H3,(H,37,41)
InChIKeyQWLRWIPJKBWQIN-UHFFFAOYSA-N
XLogP5.20
TPSA157.62 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.77
LogP ≤ 55.20
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(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
[(3S,5S)-5-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-1-non-8-enoylpyrrolidin-3-yl] 4-nitrobenzoate
CID 59497221
[(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
[(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;N-methylhex-5-en-1-amine
CID 162046696
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
tert-butyl 2-[[(1R)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamoyl]-4-(4-nitrobenzoyl)oxypyrrolidine-1-carboxylate
CID 143158318
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
[(3S,5S)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-5-[[(1R,2S)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-nitrobenzoate;trans-methyl (1R,2S)-1-[[(2S,4S)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate
CID 161054826
[(3S,5S)-5-[[(1R,2S)-1-acetyl-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 4-nitrobenzoate
CID 59104339
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

Frequently Asked Questions

What is the IUPAC name of [5-[(2-ethenyl-1-ethoxycarbonylcyclopropyl)carbamoyl]-1-[hept-6-enyl-[(4-methoxyphenyl)methyl]carbamoyl]pyrrolidin-3-yl] 4-nitrobenzoate?
The IUPAC name of [5-[(2-ethenyl-1-ethoxycarbonylcyclopropyl)carbamoyl]-1-[hept-6-enyl-[(4-methoxyphenyl)methyl]carbamoyl]pyrrolidin-3-yl] 4-nitrobenzoate (CID 66870506) is [5-[(2-ethenyl-1-ethoxycarbonylcyclopropyl)carbamoyl]-1-[hept-6-enyl-[(4-methoxyphenyl)methyl]carbamoyl]pyrrolidin-3-yl] 4-nitrobenzoate.
What is the SMILES notation for [5-[(2-ethenyl-1-ethoxycarbonylcyclopropyl)carbamoyl]-1-[hept-6-enyl-[(4-methoxyphenyl)methyl]carbamoyl]pyrrolidin-3-yl] 4-nitrobenzoate?
The canonical SMILES for [5-[(2-ethenyl-1-ethoxycarbonylcyclopropyl)carbamoyl]-1-[hept-6-enyl-[(4-methoxyphenyl)methyl]carbamoyl]pyrrolidin-3-yl] 4-nitrobenzoate is C=CCCCCCN(Cc1ccc(OC)cc1)C(=O)N1CC(OC(=O)c2ccc([N+](=O)[O-])cc2)CC1C(=O)NC1(C(=O)OCC)CC1C=C.
What is the InChIKey of [5-[(2-ethenyl-1-ethoxycarbonylcyclopropyl)carbamoyl]-1-[hept-6-enyl-[(4-methoxyphenyl)methyl]carbamoyl]pyrrolidin-3-yl] 4-nitrobenzoate?
The InChIKey is QWLRWIPJKBWQIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44N4O9/c1-5-8-9-10-11-20-38(23-25-12-18-29(47-4)19-13-25)35(44)39-24-30(49-33(42)26-14-16-28(17-15-26)40(45)46)21-31(39)32(41)37-36(22-27(36)6-2)34(43)48-7-3/h5-6,12-19,27,30-31H,1-2,7-11,20-24H2,3-4H3,(H,37,41).
What are the key properties of [5-[(2-ethenyl-1-ethoxycarbonylcyclopropyl)carbamoyl]-1-[hept-6-enyl-[(4-methoxyphenyl)methyl]carbamoyl]pyrrolidin-3-yl] 4-nitrobenzoate?
[5-[(2-ethenyl-1-ethoxycarbonylcyclopropyl)carbamoyl]-1-[hept-6-enyl-[(4-methoxyphenyl)methyl]carbamoyl]pyrrolidin-3-yl] 4-nitrobenzoate has a molecular weight of 676.77 g/mol, XLogP of 5.20, 17 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(2-ethenyl-1-ethoxycarbonylcyclopropyl)carbamoyl]-1-[hept-6-enyl-[(4-methoxyphenyl)methyl]carbamoyl]pyrrolidin-3-yl] 4-nitrobenzoate is sourced from PubChem (CID 66870506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).