[(2R)-2-[[(2S)-1-[(2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]pyrrolidine-2-carbonyl]amino]pent-4-enoyl]azanium

C25H42N3O5+ — CID 144711412

IUPAC[(2R)-2-[[(2S)-1-[(2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]pyrrolidine-2-carbonyl]amino]pent-4-enoyl]azanium
SMILESC=CCCCCC[C@H](CC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](CC=C)C([NH3+])=O
InChIInChI=1S/C25H41N3O5/c1-6-8-9-10-11-14-18(17-21(29)33-25(3,4)5)24(32)28-16-12-15-20(28)23(31)27-19(13-7-2)22(26)30/h6-7,18-20H,1-2,8-17H2,3-5H3,(H2,26,30)(H,27,31)/p+1/t18-,19-,20+/m1/s1
InChIKeyGSEUIHXTWHOZTA-AQNXPRMDSA-O
MW464.63 g/mol
LogP2.29
Rot. Bonds14

About [(2R)-2-[[(2S)-1-[(2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]pyrrolidine-2-carbonyl]amino]pent-4-enoyl]azanium

[(2R)-2-[[(2S)-1-[(2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]pyrrolidine-2-carbonyl]amino]pent-4-enoyl]azanium (PubChem CID 144711412) has the molecular formula C25H42N3O5+ and a molecular weight of 464.63 g/mol. Its IUPAC name is [(2R)-2-[[(2S)-1-[(2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]pyrrolidine-2-carbonyl]amino]pent-4-enoyl]azanium.

Molecular Properties

Compound Name[(2R)-2-[[(2S)-1-[(2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]pyrrolidine-2-carbonyl]amino]pent-4-enoyl]azanium
PubChem CID144711412
Molecular FormulaC25H42N3O5+
Molecular Weight464.63 g/mol
Exact Mass464.31
IUPAC Name[(2R)-2-[[(2S)-1-[(2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]pyrrolidine-2-carbonyl]amino]pent-4-enoyl]azanium
SMILESC=CCCCCC[C@H](CC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](CC=C)C([NH3+])=O
InChIInChI=1S/C25H41N3O5/c1-6-8-9-10-11-14-18(17-21(29)33-25(3,4)5)24(32)28-16-12-15-20(28)23(31)27-19(13-7-2)22(26)30/h6-7,18-20H,1-2,8-17H2,3-5H3,(H2,26,30)(H,27,31)/p+1/t18-,19-,20+/m1/s1
InChIKeyGSEUIHXTWHOZTA-AQNXPRMDSA-O
XLogP2.29
TPSA120.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.63
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(2R)-2-[[(2S)-1-[(2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]pyrrolidine-2-carbonyl]amino]pent-4-enoyl]azanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[1-(1-Cyclopropylcarbamoyl-2,2-dimethyl-propylcarbamoyl)-3-methyl-butyl]-pent-4-enoic acid-tert-butyl ester
CID 19083200
ditert-butyl (2S,4S,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-prop-1-enylpyrrolidine-1,2-dicarboxylate
CID 57320416
Tert-butyl 3-[2-[[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate
CID 58262772
ethyl (1S,4R,6S,15R,19R)-19-methoxy-2,16-dioxo-15-(2-oxo-2-pent-4-enoxyethyl)-3,17-diazatricyclo[15.3.0.04,6]icosane-4-carboxylate
CID 59571125
cis-ethyl (1R,2R)-2-ethenyl-1-[[(2S,4R)-4-methoxy-1-[(2R)-2-(2-oxo-2-pent-4-enoxyethyl)non-8-enoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate
CID 59571232
Tert-butyl 3-[[3-methyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]carbamoyl]octanoate
CID 69734062
tert-butyl 3-[[3-methyl-1-[(2S)-2-methylpyrrolidin-1-yl]-1-oxobutan-2-yl]carbamoyl]octanoate
CID 69734064
tert-butyl 3-[[(2S)-3-methyl-1-[(2S)-2-methylpyrrolidin-1-yl]-1-oxobutan-2-yl]carbamoyl]octanoate
CID 69734066
ditert-butyl (2R,4S,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-[(Z)-prop-1-enyl]pyrrolidine-1,2-dicarboxylate
CID 69869961
ditert-butyl (2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-[(Z)-prop-1-enyl]pyrrolidine-1,2-dicarboxylate
CID 69870664
ditert-butyl (2R,4S,5R)-5-[(1S)-1-acetamidobutyl]-4-ethenylpyrrolidine-1,2-dicarboxylate
CID 69870896
ditert-butyl (2R,4S,5R)-5-(2-acetamidobutyl)-4-ethenylpyrrolidine-1,2-dicarboxylate
CID 69870902

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[[(2S)-1-[(2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]pyrrolidine-2-carbonyl]amino]pent-4-enoyl]azanium?
The IUPAC name of [(2R)-2-[[(2S)-1-[(2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]pyrrolidine-2-carbonyl]amino]pent-4-enoyl]azanium (CID 144711412) is [(2R)-2-[[(2S)-1-[(2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]pyrrolidine-2-carbonyl]amino]pent-4-enoyl]azanium.
What is the SMILES notation for [(2R)-2-[[(2S)-1-[(2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]pyrrolidine-2-carbonyl]amino]pent-4-enoyl]azanium?
The canonical SMILES for [(2R)-2-[[(2S)-1-[(2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]pyrrolidine-2-carbonyl]amino]pent-4-enoyl]azanium is C=CCCCCC[C@H](CC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](CC=C)C([NH3+])=O.
What is the InChIKey of [(2R)-2-[[(2S)-1-[(2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]pyrrolidine-2-carbonyl]amino]pent-4-enoyl]azanium?
The InChIKey is GSEUIHXTWHOZTA-AQNXPRMDSA-O. The full InChI is InChI=1S/C25H41N3O5/c1-6-8-9-10-11-14-18(17-21(29)33-25(3,4)5)24(32)28-16-12-15-20(28)23(31)27-19(13-7-2)22(26)30/h6-7,18-20H,1-2,8-17H2,3-5H3,(H2,26,30)(H,27,31)/p+1/t18-,19-,20+/m1/s1.
What are the key properties of [(2R)-2-[[(2S)-1-[(2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]pyrrolidine-2-carbonyl]amino]pent-4-enoyl]azanium?
[(2R)-2-[[(2S)-1-[(2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]pyrrolidine-2-carbonyl]amino]pent-4-enoyl]azanium has a molecular weight of 464.63 g/mol, XLogP of 2.29, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[[(2S)-1-[(2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]pyrrolidine-2-carbonyl]amino]pent-4-enoyl]azanium is sourced from PubChem (CID 144711412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).