trans-tert-butyl (2R,4R)-2-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxycyclopentane-1-carboxylate

C29H36N2O7 — CID 58738920

IUPACtrans-tert-butyl (2R,4R)-2-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxycyclopentane-1-carboxylate
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nccc3cc(OC)ccc23)CC1C(=O)OC(C)(C)C)C(=O)OCC
InChIInChI=1S/C29H36N2O7/c1-7-18-16-29(18,27(34)36-8-2)31-24(32)22-14-20(15-23(22)26(33)38-28(3,4)5)37-25-21-10-9-19(35-6)13-17(21)11-12-30-25/h7,9-13,18,20,22-23H,1,8,14-16H2,2-6H3,(H,31,32)/t18-,20-,22-,23?,29-/m1/s1
InChIKeyMZTUZAYRDJWJCJ-MXPKILINSA-N
MW524.61 g/mol
LogP3.98
Rot. Bonds9

About trans-tert-butyl (2R,4R)-2-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxycyclopentane-1-carboxylate

trans-tert-butyl (2R,4R)-2-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxycyclopentane-1-carboxylate (PubChem CID 58738920) has the molecular formula C29H36N2O7 and a molecular weight of 524.61 g/mol. Its IUPAC name is trans-tert-butyl (2R,4R)-2-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxycyclopentane-1-carboxylate.

Molecular Properties

Compound Nametrans-tert-butyl (2R,4R)-2-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxycyclopentane-1-carboxylate
PubChem CID58738920
Molecular FormulaC29H36N2O7
Molecular Weight524.61 g/mol
Exact Mass524.25
IUPAC Nametrans-tert-butyl (2R,4R)-2-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxycyclopentane-1-carboxylate
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nccc3cc(OC)ccc23)CC1C(=O)OC(C)(C)C)C(=O)OCC
InChIInChI=1S/C29H36N2O7/c1-7-18-16-29(18,27(34)36-8-2)31-24(32)22-14-20(15-23(22)26(33)38-28(3,4)5)37-25-21-10-9-19(35-6)13-17(21)11-12-30-25/h7,9-13,18,20,22-23H,1,8,14-16H2,2-6H3,(H,31,32)/t18-,20-,22-,23?,29-/m1/s1
InChIKeyMZTUZAYRDJWJCJ-MXPKILINSA-N
XLogP3.98
TPSA113.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.61
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze trans-tert-butyl (2R,4R)-2-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxycyclopentane-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-(6-tert-butyl-2-methoxypyrimidin-4-yl)oxy-2-[(2-ethenyl-1-ethoxycarbonylcyclopropyl)carbamoyl]cyclopentane-1-carboxylate
CID 68588473
tert-butyl (1R,2R,4R)-2-[[(1R)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxycyclopentane-1-carboxylate
CID 86614779
tert-butyl (1R,2R,4S)-2-[(2-ethenyl-1-ethoxycarbonylcyclopropyl)carbamoyl]-4-hydroxycyclopentane-1-carboxylate
CID 66871266
tert-butyl (2S,4R)-2-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-(7-methoxyquinolin-4-yl)oxypyrrolidine-1-carboxylate;molecular hydrogen
CID 142833799
trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S)-4-isoquinolin-1-yloxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate
CID 58798762
tert-butyl (2S,4R)-2-[[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carboxylate
CID 58558715
(1R,2R,4R)-2-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinazolin-4-yl]oxycyclopentane-1-carboxylic acid
CID 59165413
1-[(1R,2S)-1-amino-2-ethenylcyclopropyl]ethanone;tert-butyl (2S,4R)-2-[[(1R,2S)-1-acetyl-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carboxylate;(2S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;(2S,4R)-4-(6-methoxyisoquinolin-1-yl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 158708918
tert-butyl 2-[[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carboxylate
CID 90117987
ethyl (2S)-1-[[(1R,2R,4R)-4-[3-(4-cyclopropyl-1,3-thiazol-2-yl)-6-methoxyisoquinolin-1-yl]oxy-2-[hex-5-enyl(methyl)carbamoyl]cyclopentanecarbonyl]amino]-2-ethenylcyclopropane-1-carboxylate
CID 140542729
tert-butyl (2S,4R)-2-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carboxylate;bis(tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-2-ethenyl-1-[(1-ethylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate);1-ethylcyclopropane-1-sulfonamide;trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid;trans-ethyl (1R,2S)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate
CID 161224820
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

Frequently Asked Questions

What is the IUPAC name of trans-tert-butyl (2R,4R)-2-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxycyclopentane-1-carboxylate?
The IUPAC name of trans-tert-butyl (2R,4R)-2-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxycyclopentane-1-carboxylate (CID 58738920) is trans-tert-butyl (2R,4R)-2-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxycyclopentane-1-carboxylate.
What is the SMILES notation for trans-tert-butyl (2R,4R)-2-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxycyclopentane-1-carboxylate?
The canonical SMILES for trans-tert-butyl (2R,4R)-2-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxycyclopentane-1-carboxylate is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nccc3cc(OC)ccc23)CC1C(=O)OC(C)(C)C)C(=O)OCC.
What is the InChIKey of trans-tert-butyl (2R,4R)-2-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxycyclopentane-1-carboxylate?
The InChIKey is MZTUZAYRDJWJCJ-MXPKILINSA-N. The full InChI is InChI=1S/C29H36N2O7/c1-7-18-16-29(18,27(34)36-8-2)31-24(32)22-14-20(15-23(22)26(33)38-28(3,4)5)37-25-21-10-9-19(35-6)13-17(21)11-12-30-25/h7,9-13,18,20,22-23H,1,8,14-16H2,2-6H3,(H,31,32)/t18-,20-,22-,23?,29-/m1/s1.
What are the key properties of trans-tert-butyl (2R,4R)-2-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxycyclopentane-1-carboxylate?
trans-tert-butyl (2R,4R)-2-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxycyclopentane-1-carboxylate has a molecular weight of 524.61 g/mol, XLogP of 3.98, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trans-tert-butyl (2R,4R)-2-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxycyclopentane-1-carboxylate is sourced from PubChem (CID 58738920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).