trans-ethyl (1R,2S)-2-[(Z)-hept-1-enyl]-1-[[(2S,4S)-4-methoxy-1-[2-[[(E)-7-(3-methoxynaphthalen-2-yl)-3,3-dimethylhept-6-enoxy]carbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate

C42H59N3O8 — CID 89060650

IUPACtrans-ethyl (1R,2S)-2-[(Z)-hept-1-enyl]-1-[[(2S,4S)-4-methoxy-1-[2-[[(E)-7-(3-methoxynaphthalen-2-yl)-3,3-dimethylhept-6-enoxy]carbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate
SMILESCCCCC/C=C\[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@H](OC)CN1C(=O)CNC(=O)OCCC(C)(C)CC/C=C/c1cc2ccccc2cc1OC)C(=O)OCC
InChIInChI=1S/C42H59N3O8/c1-7-9-10-11-12-20-33-27-42(33,39(48)52-8-2)44-38(47)35-26-34(50-5)29-45(35)37(46)28-43-40(49)53-23-22-41(3,4)21-16-15-19-32-24-30-17-13-14-18-31(30)25-36(32)51-6/h12-15,17-20,24-25,33-35H,7-11,16,21-23,26-29H2,1-6H3,(H,43,49)(H,44,47)/b19-15+,20-12-/t33-,34+,35+,42-/m1/s1
InChIKeyZAPSOKCAWKDLJL-YDOPBKKRSA-N
MW733.95 g/mol
LogP6.97
Rot. Bonds20

About trans-ethyl (1R,2S)-2-[(Z)-hept-1-enyl]-1-[[(2S,4S)-4-methoxy-1-[2-[[(E)-7-(3-methoxynaphthalen-2-yl)-3,3-dimethylhept-6-enoxy]carbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate

trans-ethyl (1R,2S)-2-[(Z)-hept-1-enyl]-1-[[(2S,4S)-4-methoxy-1-[2-[[(E)-7-(3-methoxynaphthalen-2-yl)-3,3-dimethylhept-6-enoxy]carbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate (PubChem CID 89060650) has the molecular formula C42H59N3O8 and a molecular weight of 733.95 g/mol. Its IUPAC name is trans-ethyl (1R,2S)-2-[(Z)-hept-1-enyl]-1-[[(2S,4S)-4-methoxy-1-[2-[[(E)-7-(3-methoxynaphthalen-2-yl)-3,3-dimethylhept-6-enoxy]carbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-ethyl (1R,2S)-2-[(Z)-hept-1-enyl]-1-[[(2S,4S)-4-methoxy-1-[2-[[(E)-7-(3-methoxynaphthalen-2-yl)-3,3-dimethylhept-6-enoxy]carbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate
PubChem CID89060650
Molecular FormulaC42H59N3O8
Molecular Weight733.95 g/mol
Exact Mass733.43
IUPAC Nametrans-ethyl (1R,2S)-2-[(Z)-hept-1-enyl]-1-[[(2S,4S)-4-methoxy-1-[2-[[(E)-7-(3-methoxynaphthalen-2-yl)-3,3-dimethylhept-6-enoxy]carbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate
SMILESCCCCC/C=C\[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@H](OC)CN1C(=O)CNC(=O)OCCC(C)(C)CC/C=C/c1cc2ccccc2cc1OC)C(=O)OCC
InChIInChI=1S/C42H59N3O8/c1-7-9-10-11-12-20-33-27-42(33,39(48)52-8-2)44-38(47)35-26-34(50-5)29-45(35)37(46)28-43-40(49)53-23-22-41(3,4)21-16-15-19-32-24-30-17-13-14-18-31(30)25-36(32)51-6/h12-15,17-20,24-25,33-35H,7-11,16,21-23,26-29H2,1-6H3,(H,43,49)(H,44,47)/b19-15+,20-12-/t33-,34+,35+,42-/m1/s1
InChIKeyZAPSOKCAWKDLJL-YDOPBKKRSA-N
XLogP6.97
TPSA132.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.95
LogP ≤ 56.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze trans-ethyl (1R,2S)-2-[(Z)-hept-1-enyl]-1-[[(2S,4S)-4-methoxy-1-[2-[[(E)-7-(3-methoxynaphthalen-2-yl)-3,3-dimethylhept-6-enoxy]carbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate with MolForge

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Related Compounds

[(Z)-5-(3-methoxynaphthalen-2-yl)pent-4-enyl] N-[2-(4-methoxy-2-methylpyrrolidin-1-yl)-2-oxoethyl]carbamate
CID 143964230
(2S)-1-(2-anilinoacetyl)-N-[(1R,2S)-2-[(Z)-hept-1-enyl]-1-(phenoxycarbamoyl)cyclopropyl]-4-isoquinolin-1-yloxypyrrolidine-2-carboxamide
CID 143898052
(2S)-1-[2-(3-fluoroanilino)acetyl]-N-[(1R,2S)-2-[(Z)-hept-1-enyl]-1-(phenoxycarbamoyl)cyclopropyl]-4-isoquinolin-1-yloxypyrrolidine-2-carboxamide;molecular hydrogen
CID 143897731
[(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
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
tert-butyl (2S,4S)-2-[[(1R,2S)-1-carbamoyl-2-[(Z)-7-(2-sulfanylanilino)hept-1-enyl]cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-1-carboxylate
CID 143643300
tert-butyl N-[1-[2-[[1-(cyclopropylsulfonylcarbamoyl)-2-hex-1-enylcyclopropyl]carbamoyl]-4-(3-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 123177539
[(3R,5S)-1-(2-aminoacetyl)-5-[[(1R,2S)-1-[[2-(benzylamino)-2-oxoethyl]carbamoyl]-2-[(Z)-hept-1-enyl]cyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 70831598
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
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 (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
trans-ethyl (1R,2S)-1-[[(2S,4R)-1-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]-4-(3-thiophen-2-ylnaphthalen-2-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate
CID 59845991

Frequently Asked Questions

What is the IUPAC name of trans-ethyl (1R,2S)-2-[(Z)-hept-1-enyl]-1-[[(2S,4S)-4-methoxy-1-[2-[[(E)-7-(3-methoxynaphthalen-2-yl)-3,3-dimethylhept-6-enoxy]carbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate?
The IUPAC name of trans-ethyl (1R,2S)-2-[(Z)-hept-1-enyl]-1-[[(2S,4S)-4-methoxy-1-[2-[[(E)-7-(3-methoxynaphthalen-2-yl)-3,3-dimethylhept-6-enoxy]carbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate (CID 89060650) is trans-ethyl (1R,2S)-2-[(Z)-hept-1-enyl]-1-[[(2S,4S)-4-methoxy-1-[2-[[(E)-7-(3-methoxynaphthalen-2-yl)-3,3-dimethylhept-6-enoxy]carbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate.
What is the SMILES notation for trans-ethyl (1R,2S)-2-[(Z)-hept-1-enyl]-1-[[(2S,4S)-4-methoxy-1-[2-[[(E)-7-(3-methoxynaphthalen-2-yl)-3,3-dimethylhept-6-enoxy]carbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate?
The canonical SMILES for trans-ethyl (1R,2S)-2-[(Z)-hept-1-enyl]-1-[[(2S,4S)-4-methoxy-1-[2-[[(E)-7-(3-methoxynaphthalen-2-yl)-3,3-dimethylhept-6-enoxy]carbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate is CCCCC/C=C\[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@H](OC)CN1C(=O)CNC(=O)OCCC(C)(C)CC/C=C/c1cc2ccccc2cc1OC)C(=O)OCC.
What is the InChIKey of trans-ethyl (1R,2S)-2-[(Z)-hept-1-enyl]-1-[[(2S,4S)-4-methoxy-1-[2-[[(E)-7-(3-methoxynaphthalen-2-yl)-3,3-dimethylhept-6-enoxy]carbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate?
The InChIKey is ZAPSOKCAWKDLJL-YDOPBKKRSA-N. The full InChI is InChI=1S/C42H59N3O8/c1-7-9-10-11-12-20-33-27-42(33,39(48)52-8-2)44-38(47)35-26-34(50-5)29-45(35)37(46)28-43-40(49)53-23-22-41(3,4)21-16-15-19-32-24-30-17-13-14-18-31(30)25-36(32)51-6/h12-15,17-20,24-25,33-35H,7-11,16,21-23,26-29H2,1-6H3,(H,43,49)(H,44,47)/b19-15+,20-12-/t33-,34+,35+,42-/m1/s1.
What are the key properties of trans-ethyl (1R,2S)-2-[(Z)-hept-1-enyl]-1-[[(2S,4S)-4-methoxy-1-[2-[[(E)-7-(3-methoxynaphthalen-2-yl)-3,3-dimethylhept-6-enoxy]carbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate?
trans-ethyl (1R,2S)-2-[(Z)-hept-1-enyl]-1-[[(2S,4S)-4-methoxy-1-[2-[[(E)-7-(3-methoxynaphthalen-2-yl)-3,3-dimethylhept-6-enoxy]carbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate has a molecular weight of 733.95 g/mol, XLogP of 6.97, 20 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trans-ethyl (1R,2S)-2-[(Z)-hept-1-enyl]-1-[[(2S,4S)-4-methoxy-1-[2-[[(E)-7-(3-methoxynaphthalen-2-yl)-3,3-dimethylhept-6-enoxy]carbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate is sourced from PubChem (CID 89060650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).