[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (E)-2-cyano-3-[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate

C23H25N3O4 — CID 7225168

IUPAC[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (E)-2-cyano-3-[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
SMILESCOc1ccccc1-n1c(C)cc(/C=C(\C#N)C(=O)O[C@@H](C)C(=O)NC2CC2)c1C
InChIInChI=1S/C23H25N3O4/c1-14-11-17(15(2)26(14)20-7-5-6-8-21(20)29-4)12-18(13-24)23(28)30-16(3)22(27)25-19-9-10-19/h5-8,11-12,16,19H,9-10H2,1-4H3,(H,25,27)/b18-12+/t16-/m0/s1
InChIKeyPZMGYSPYTVSUOB-IQFISFIMSA-N
MW407.47 g/mol
LogP3.22
Rot. Bonds7

About [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (E)-2-cyano-3-[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate

[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (E)-2-cyano-3-[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate (PubChem CID 7225168) has the molecular formula C23H25N3O4 and a molecular weight of 407.47 g/mol. Its IUPAC name is [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (E)-2-cyano-3-[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate.

Molecular Properties

Compound Name[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (E)-2-cyano-3-[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
PubChem CID7225168
Molecular FormulaC23H25N3O4
Molecular Weight407.47 g/mol
Exact Mass407.18
IUPAC Name[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (E)-2-cyano-3-[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
SMILESCOc1ccccc1-n1c(C)cc(/C=C(\C#N)C(=O)O[C@@H](C)C(=O)NC2CC2)c1C
InChIInChI=1S/C23H25N3O4/c1-14-11-17(15(2)26(14)20-7-5-6-8-21(20)29-4)12-18(13-24)23(28)30-16(3)22(27)25-19-9-10-19/h5-8,11-12,16,19H,9-10H2,1-4H3,(H,25,27)/b18-12+/t16-/m0/s1
InChIKeyPZMGYSPYTVSUOB-IQFISFIMSA-N
XLogP3.22
TPSA93.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] (E)-2-cyano-3-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 46658155
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] (E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
CID 7712735
2-cyano-3-[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid
CID 3471470
[2-(2-methylpropylamino)-2-oxoethyl] (E)-2-cyano-3-[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 7225165
[1-(cyclopentylamino)-1-oxopropan-2-yl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 18777551
[(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] (E)-2-cyano-3-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 8949034
[(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] (E)-2-cyano-3-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 8949049
(4-cyanophenyl)methyl (E)-2-cyano-3-[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 7225170
(Z)-2-cyano-3-[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(3-propan-2-ylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 170912466
[1-oxo-1-(propan-2-ylamino)propan-2-yl] (E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 46811202
propan-2-yl (Z)-2-cyano-3-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)prop-2-enoate
CID 2439637
(Z)-2-cyano-N-cyclopentyl-3-[1-(2-methoxy-5-nitrophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
CID 126202421

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (E)-2-cyano-3-[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate?
The IUPAC name of [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (E)-2-cyano-3-[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate (CID 7225168) is [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (E)-2-cyano-3-[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate.
What is the SMILES notation for [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (E)-2-cyano-3-[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate?
The canonical SMILES for [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (E)-2-cyano-3-[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate is COc1ccccc1-n1c(C)cc(/C=C(\C#N)C(=O)O[C@@H](C)C(=O)NC2CC2)c1C.
What is the InChIKey of [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (E)-2-cyano-3-[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate?
The InChIKey is PZMGYSPYTVSUOB-IQFISFIMSA-N. The full InChI is InChI=1S/C23H25N3O4/c1-14-11-17(15(2)26(14)20-7-5-6-8-21(20)29-4)12-18(13-24)23(28)30-16(3)22(27)25-19-9-10-19/h5-8,11-12,16,19H,9-10H2,1-4H3,(H,25,27)/b18-12+/t16-/m0/s1.
What are the key properties of [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (E)-2-cyano-3-[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate?
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (E)-2-cyano-3-[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate has a molecular weight of 407.47 g/mol, XLogP of 3.22, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (E)-2-cyano-3-[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate is sourced from PubChem (CID 7225168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).