trans-(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-(7-methoxyquinolin-4-yl)oxy-1-prop-1-en-2-yloxycarbonylpyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid

C25H27N3O7 — CID 89229118

IUPACtrans-(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-(7-methoxyquinolin-4-yl)oxy-1-prop-1-en-2-yloxycarbonylpyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2ccnc3cc(OC)ccc23)CN1C(=O)OC(=C)C)C(=O)O
InChIInChI=1S/C25H27N3O7/c1-5-15-12-25(15,23(30)31)27-22(29)20-11-17(13-28(20)24(32)34-14(2)3)35-21-8-9-26-19-10-16(33-4)6-7-18(19)21/h5-10,15,17,20H,1-2,11-13H2,3-4H3,(H,27,29)(H,30,31)/t15-,17-,20+,25-/m1/s1
InChIKeyRJFLRYVCADBGTP-XJRQKTIMSA-N
MW481.51 g/mol
LogP2.88
Rot. Bonds8

About trans-(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-(7-methoxyquinolin-4-yl)oxy-1-prop-1-en-2-yloxycarbonylpyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid

trans-(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-(7-methoxyquinolin-4-yl)oxy-1-prop-1-en-2-yloxycarbonylpyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid (PubChem CID 89229118) has the molecular formula C25H27N3O7 and a molecular weight of 481.51 g/mol. Its IUPAC name is trans-(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-(7-methoxyquinolin-4-yl)oxy-1-prop-1-en-2-yloxycarbonylpyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-(7-methoxyquinolin-4-yl)oxy-1-prop-1-en-2-yloxycarbonylpyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
PubChem CID89229118
Molecular FormulaC25H27N3O7
Molecular Weight481.51 g/mol
Exact Mass481.18
IUPAC Nametrans-(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-(7-methoxyquinolin-4-yl)oxy-1-prop-1-en-2-yloxycarbonylpyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2ccnc3cc(OC)ccc23)CN1C(=O)OC(=C)C)C(=O)O
InChIInChI=1S/C25H27N3O7/c1-5-15-12-25(15,23(30)31)27-22(29)20-11-17(13-28(20)24(32)34-14(2)3)35-21-8-9-26-19-10-16(33-4)6-7-18(19)21/h5-10,15,17,20H,1-2,11-13H2,3-4H3,(H,27,29)(H,30,31)/t15-,17-,20+,25-/m1/s1
InChIKeyRJFLRYVCADBGTP-XJRQKTIMSA-N
XLogP2.88
TPSA127.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.51
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze trans-(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-(7-methoxyquinolin-4-yl)oxy-1-prop-1-en-2-yloxycarbonylpyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid with MolForge

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Related Compounds

trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-(prop-1-en-2-yloxycarbonylamino)butanoyl]-4-(7-methoxyquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
CID 89229092
prop-1-en-2-yl (2S,4R)-4-(7-chloroquinolin-4-yl)oxy-2-[[(1S,2R)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate
CID 67561619
tert-butyl (2S,4R)-2-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-(7-methoxyquinolin-4-yl)oxypyrrolidine-1-carboxylate;molecular hydrogen
CID 142833799
(1R)-2-ethenyl-1-[[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
CID 59412431
tert-butyl (3S)-3-[(2S,4R)-2-[[(1R,2S)-1-(2-cyclobutylsulfonylacetyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxyquinolin-4-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;tert-butyl (2S,4R)-2-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-(7-methoxyquinolin-4-yl)oxypyrrolidine-1-carboxylate;trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]butanoyl]-4-(7-methoxyquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid;trans-ethyl (1R,2S)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]butanoyl]-4-(7-methoxyquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate
CID 159685625
tert-butyl (2S,4R)-4-(7-chloroquinolin-4-yl)oxy-2-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate
CID 59997122
tert-butyl (2S)-4-(7-chloroquinolin-4-yl)oxy-2-[[(1S,2R)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate
CID 58683482
(2R)-1-[[(2S,4R)-4-[7-(dimethylamino)quinolin-4-yl]oxy-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
CID 500702
(2R)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(7-methoxy-2-pyrimidin-4-ylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
CID 500742
CID 59550309
CID 59550309
(2R)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(7-methoxy-2-propan-2-yloxyquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
CID 500746
acetaldehyde;tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-carbamoyl-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxyquinolin-4-yl)oxypyrrolidin-1-yl]-1-oxonon-8-en-2-yl]carbamate;molecular hydrogen;hydrate
CID 142833448

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-(7-methoxyquinolin-4-yl)oxy-1-prop-1-en-2-yloxycarbonylpyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-(7-methoxyquinolin-4-yl)oxy-1-prop-1-en-2-yloxycarbonylpyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid (CID 89229118) is trans-(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-(7-methoxyquinolin-4-yl)oxy-1-prop-1-en-2-yloxycarbonylpyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-(7-methoxyquinolin-4-yl)oxy-1-prop-1-en-2-yloxycarbonylpyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-(7-methoxyquinolin-4-yl)oxy-1-prop-1-en-2-yloxycarbonylpyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2ccnc3cc(OC)ccc23)CN1C(=O)OC(=C)C)C(=O)O.
What is the InChIKey of trans-(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-(7-methoxyquinolin-4-yl)oxy-1-prop-1-en-2-yloxycarbonylpyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid?
The InChIKey is RJFLRYVCADBGTP-XJRQKTIMSA-N. The full InChI is InChI=1S/C25H27N3O7/c1-5-15-12-25(15,23(30)31)27-22(29)20-11-17(13-28(20)24(32)34-14(2)3)35-21-8-9-26-19-10-16(33-4)6-7-18(19)21/h5-10,15,17,20H,1-2,11-13H2,3-4H3,(H,27,29)(H,30,31)/t15-,17-,20+,25-/m1/s1.
What are the key properties of trans-(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-(7-methoxyquinolin-4-yl)oxy-1-prop-1-en-2-yloxycarbonylpyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid?
trans-(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-(7-methoxyquinolin-4-yl)oxy-1-prop-1-en-2-yloxycarbonylpyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid has a molecular weight of 481.51 g/mol, XLogP of 2.88, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-(7-methoxyquinolin-4-yl)oxy-1-prop-1-en-2-yloxycarbonylpyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 89229118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).