trans-(1R,2S)-1-[[(2S,4R)-4-[(8-chloro-[1]benzofuro[3,2-c]isoquinolin-5-yl)oxy]-1-[1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidine-2-carbonyl]amino]-2-[(Z)-hept-1-enyl]cyclopropane-1-carboxylic acid

C38H45ClN4O8 — CID 145096161

IUPACtrans-(1R,2S)-1-[[(2S,4R)-4-[(8-chloro-[1]benzofuro[3,2-c]isoquinolin-5-yl)oxy]-1-[1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidine-2-carbonyl]amino]-2-[(Z)-hept-1-enyl]cyclopropane-1-carboxylic acid
SMILESCCCCC/C=C\[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nc3c4cc(Cl)ccc4oc3c3ccccc23)CN1C(O)CNC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C38H45ClN4O8/c1-5-6-7-8-9-12-22-19-38(22,35(46)47)42-33(45)28-18-24(21-43(28)30(44)20-40-36(48)51-37(2,3)4)49-34-26-14-11-10-13-25(26)32-31(41-34)27-17-23(39)15-16-29(27)50-32/h9-17,22,24,28,30,44H,5-8,18-21H2,1-4H3,(H,40,48)(H,42,45)(H,46,47)/b12-9-/t22-,24-,28+,30?,38-/m1/s1
InChIKeyYBOYBFPLHVVZHH-JYZUDNMPSA-N
MW721.25 g/mol
LogP6.55
Rot. Bonds13

About trans-(1R,2S)-1-[[(2S,4R)-4-[(8-chloro-[1]benzofuro[3,2-c]isoquinolin-5-yl)oxy]-1-[1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidine-2-carbonyl]amino]-2-[(Z)-hept-1-enyl]cyclopropane-1-carboxylic acid

trans-(1R,2S)-1-[[(2S,4R)-4-[(8-chloro-[1]benzofuro[3,2-c]isoquinolin-5-yl)oxy]-1-[1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidine-2-carbonyl]amino]-2-[(Z)-hept-1-enyl]cyclopropane-1-carboxylic acid (PubChem CID 145096161) has the molecular formula C38H45ClN4O8 and a molecular weight of 721.25 g/mol. Its IUPAC name is trans-(1R,2S)-1-[[(2S,4R)-4-[(8-chloro-[1]benzofuro[3,2-c]isoquinolin-5-yl)oxy]-1-[1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidine-2-carbonyl]amino]-2-[(Z)-hept-1-enyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2S)-1-[[(2S,4R)-4-[(8-chloro-[1]benzofuro[3,2-c]isoquinolin-5-yl)oxy]-1-[1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidine-2-carbonyl]amino]-2-[(Z)-hept-1-enyl]cyclopropane-1-carboxylic acid
PubChem CID145096161
Molecular FormulaC38H45ClN4O8
Molecular Weight721.25 g/mol
Exact Mass720.29
IUPAC Nametrans-(1R,2S)-1-[[(2S,4R)-4-[(8-chloro-[1]benzofuro[3,2-c]isoquinolin-5-yl)oxy]-1-[1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidine-2-carbonyl]amino]-2-[(Z)-hept-1-enyl]cyclopropane-1-carboxylic acid
SMILESCCCCC/C=C\[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nc3c4cc(Cl)ccc4oc3c3ccccc23)CN1C(O)CNC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C38H45ClN4O8/c1-5-6-7-8-9-12-22-19-38(22,35(46)47)42-33(45)28-18-24(21-43(28)30(44)20-40-36(48)51-37(2,3)4)49-34-26-14-11-10-13-25(26)32-31(41-34)27-17-23(39)15-16-29(27)50-32/h9-17,22,24,28,30,44H,5-8,18-21H2,1-4H3,(H,40,48)(H,42,45)(H,46,47)/b12-9-/t22-,24-,28+,30?,38-/m1/s1
InChIKeyYBOYBFPLHVVZHH-JYZUDNMPSA-N
XLogP6.55
TPSA163.46 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.25
LogP ≤ 56.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze trans-(1R,2S)-1-[[(2S,4R)-4-[(8-chloro-[1]benzofuro[3,2-c]isoquinolin-5-yl)oxy]-1-[1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidine-2-carbonyl]amino]-2-[(Z)-hept-1-enyl]cyclopropane-1-carboxylic acid with MolForge

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Related Compounds

tert-butyl N-[(2S)-1-[(2S,4R)-4-[(8-chloro-3-methoxy-[1]benzofuro[3,2-c]isoquinolin-5-yl)oxy]-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 71493447
tert-butyl (3S)-3-[(2S,4R)-4-[(3-chloro-8-methoxy-[1]benzofuro[3,2-c]isoquinolin-5-yl)oxy]-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate
CID 158908189
(2S,4R)-1-(2-acetamidoacetyl)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-[(Z)-hept-1-enyl]cyclopropyl]-4-[(2,7-difluoro-[1]benzofuro[3,2-b]quinolin-11-yl)oxy]pyrrolidine-2-carboxamide
CID 163826664
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
(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
cis-(1R,2R)-2-ethenyl-1-[[(2S,4R)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]-4-quinolin-4-yloxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
CID 11678926
cis-(1R,2R)-2-ethenyl-1-[[(2S,4R)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-naphthalen-1-yloxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
CID 59974154
trans-(1R,2S)-2-ethenyl-1-[[(2S,4R)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]-4-(2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
CID 69478874
tert-butyl N-[1-[4-(3-chloro-4-methoxyisoquinolin-1-yl)oxy-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 23595618
(1R)-1-[[(2S)-1-[2-[[1-(1,1-dioxo-3H-1,2-benzothiazol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-[(Z)-oct-1-enyl]cyclopropane-1-carboxylic acid
CID 70319376
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

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2S)-1-[[(2S,4R)-4-[(8-chloro-[1]benzofuro[3,2-c]isoquinolin-5-yl)oxy]-1-[1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidine-2-carbonyl]amino]-2-[(Z)-hept-1-enyl]cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1R,2S)-1-[[(2S,4R)-4-[(8-chloro-[1]benzofuro[3,2-c]isoquinolin-5-yl)oxy]-1-[1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidine-2-carbonyl]amino]-2-[(Z)-hept-1-enyl]cyclopropane-1-carboxylic acid (CID 145096161) is trans-(1R,2S)-1-[[(2S,4R)-4-[(8-chloro-[1]benzofuro[3,2-c]isoquinolin-5-yl)oxy]-1-[1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidine-2-carbonyl]amino]-2-[(Z)-hept-1-enyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2S)-1-[[(2S,4R)-4-[(8-chloro-[1]benzofuro[3,2-c]isoquinolin-5-yl)oxy]-1-[1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidine-2-carbonyl]amino]-2-[(Z)-hept-1-enyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2S)-1-[[(2S,4R)-4-[(8-chloro-[1]benzofuro[3,2-c]isoquinolin-5-yl)oxy]-1-[1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidine-2-carbonyl]amino]-2-[(Z)-hept-1-enyl]cyclopropane-1-carboxylic acid is CCCCC/C=C\[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nc3c4cc(Cl)ccc4oc3c3ccccc23)CN1C(O)CNC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of trans-(1R,2S)-1-[[(2S,4R)-4-[(8-chloro-[1]benzofuro[3,2-c]isoquinolin-5-yl)oxy]-1-[1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidine-2-carbonyl]amino]-2-[(Z)-hept-1-enyl]cyclopropane-1-carboxylic acid?
The InChIKey is YBOYBFPLHVVZHH-JYZUDNMPSA-N. The full InChI is InChI=1S/C38H45ClN4O8/c1-5-6-7-8-9-12-22-19-38(22,35(46)47)42-33(45)28-18-24(21-43(28)30(44)20-40-36(48)51-37(2,3)4)49-34-26-14-11-10-13-25(26)32-31(41-34)27-17-23(39)15-16-29(27)50-32/h9-17,22,24,28,30,44H,5-8,18-21H2,1-4H3,(H,40,48)(H,42,45)(H,46,47)/b12-9-/t22-,24-,28+,30?,38-/m1/s1.
What are the key properties of trans-(1R,2S)-1-[[(2S,4R)-4-[(8-chloro-[1]benzofuro[3,2-c]isoquinolin-5-yl)oxy]-1-[1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidine-2-carbonyl]amino]-2-[(Z)-hept-1-enyl]cyclopropane-1-carboxylic acid?
trans-(1R,2S)-1-[[(2S,4R)-4-[(8-chloro-[1]benzofuro[3,2-c]isoquinolin-5-yl)oxy]-1-[1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidine-2-carbonyl]amino]-2-[(Z)-hept-1-enyl]cyclopropane-1-carboxylic acid has a molecular weight of 721.25 g/mol, XLogP of 6.55, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2S)-1-[[(2S,4R)-4-[(8-chloro-[1]benzofuro[3,2-c]isoquinolin-5-yl)oxy]-1-[1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidine-2-carbonyl]amino]-2-[(Z)-hept-1-enyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 145096161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).