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

C18H24N4O5 — CID 7652103

IUPAC[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] (E)-2-cyano-3-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]prop-2-enoate
SMILESCOC[C@H](C)n1c(C)cc(/C=C(\C#N)C(=O)O[C@@H](C)C(=O)NC(N)=O)c1C
InChIInChI=1S/C18H24N4O5/c1-10-6-14(12(3)22(10)11(2)9-26-5)7-15(8-19)17(24)27-13(4)16(23)21-18(20)25/h6-7,11,13H,9H2,1-5H3,(H3,20,21,23,25)/b15-7+/t11-,13-/m0/s1
InChIKeyCRUCUODMWCTXAI-LSAMUOQISA-N
MW376.41 g/mol
LogP1.35
Rot. Bonds7

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

[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] (E)-2-cyano-3-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]prop-2-enoate (PubChem CID 7652103) has the molecular formula C18H24N4O5 and a molecular weight of 376.41 g/mol. Its IUPAC name is [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] (E)-2-cyano-3-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]prop-2-enoate.

Molecular Properties

Compound Name[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] (E)-2-cyano-3-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]prop-2-enoate
PubChem CID7652103
Molecular FormulaC18H24N4O5
Molecular Weight376.41 g/mol
Exact Mass376.17
IUPAC Name[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] (E)-2-cyano-3-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]prop-2-enoate
SMILESCOC[C@H](C)n1c(C)cc(/C=C(\C#N)C(=O)O[C@@H](C)C(=O)NC(N)=O)c1C
InChIInChI=1S/C18H24N4O5/c1-10-6-14(12(3)22(10)11(2)9-26-5)7-15(8-19)17(24)27-13(4)16(23)21-18(20)25/h6-7,11,13H,9H2,1-5H3,(H3,20,21,23,25)/b15-7+/t11-,13-/m0/s1
InChIKeyCRUCUODMWCTXAI-LSAMUOQISA-N
XLogP1.35
TPSA136.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] (E)-2-cyano-3-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 7652107
[(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
phenacyl (E)-2-cyano-3-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 7652228
[2-(dimethylamino)-2-oxoethyl] (E)-2-cyano-3-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 7651995
benzyl (E)-2-cyano-3-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 7652159
naphthalen-1-ylmethyl (E)-2-cyano-3-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 7652036
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (E)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 7252406
(Z)-2-cyano-N-(3,5-dimethylphenyl)-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
CID 55456183
(Z)-2-cyano-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-N-[4-(2-methylpropanoylamino)phenyl]prop-2-enamide
CID 55456612
[2-(2,5-dimethylphenyl)-2-oxoethyl] (E)-2-cyano-3-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 7652029
[2-(2,4-dimethylphenyl)-2-oxoethyl] (E)-2-cyano-3-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 7652110

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] (E)-2-cyano-3-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]prop-2-enoate?
The IUPAC name of [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] (E)-2-cyano-3-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]prop-2-enoate (CID 7652103) is [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] (E)-2-cyano-3-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]prop-2-enoate.
What is the SMILES notation for [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] (E)-2-cyano-3-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]prop-2-enoate?
The canonical SMILES for [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] (E)-2-cyano-3-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]prop-2-enoate is COC[C@H](C)n1c(C)cc(/C=C(\C#N)C(=O)O[C@@H](C)C(=O)NC(N)=O)c1C.
What is the InChIKey of [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] (E)-2-cyano-3-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]prop-2-enoate?
The InChIKey is CRUCUODMWCTXAI-LSAMUOQISA-N. The full InChI is InChI=1S/C18H24N4O5/c1-10-6-14(12(3)22(10)11(2)9-26-5)7-15(8-19)17(24)27-13(4)16(23)21-18(20)25/h6-7,11,13H,9H2,1-5H3,(H3,20,21,23,25)/b15-7+/t11-,13-/m0/s1.
What are the key properties of [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] (E)-2-cyano-3-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]prop-2-enoate?
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] (E)-2-cyano-3-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]prop-2-enoate has a molecular weight of 376.41 g/mol, XLogP of 1.35, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] (E)-2-cyano-3-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]prop-2-enoate is sourced from PubChem (CID 7652103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).