tert-butyl (3R)-3-[(2S)-2-[[(2R)-1-amino-1-oxopent-4-en-2-yl]carbamoyl]pyrrolidine-1-carbonyl]dec-9-enoate

C25H41N3O5 — CID 144711413

IUPACtert-butyl (3R)-3-[(2S)-2-[[(2R)-1-amino-1-oxopent-4-en-2-yl]carbamoyl]pyrrolidine-1-carbonyl]dec-9-enoate
SMILESC=CCCCCC[C@H](CC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](CC=C)C(N)=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)/t18-,19-,20+/m1/s1
InChIKeyGSEUIHXTWHOZTA-AQNXPRMDSA-N
MW463.62 g/mol
LogP3.01
Rot. Bonds14

About tert-butyl (3R)-3-[(2S)-2-[[(2R)-1-amino-1-oxopent-4-en-2-yl]carbamoyl]pyrrolidine-1-carbonyl]dec-9-enoate

tert-butyl (3R)-3-[(2S)-2-[[(2R)-1-amino-1-oxopent-4-en-2-yl]carbamoyl]pyrrolidine-1-carbonyl]dec-9-enoate (PubChem CID 144711413) has the molecular formula C25H41N3O5 and a molecular weight of 463.62 g/mol. Its IUPAC name is tert-butyl (3R)-3-[(2S)-2-[[(2R)-1-amino-1-oxopent-4-en-2-yl]carbamoyl]pyrrolidine-1-carbonyl]dec-9-enoate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[(2S)-2-[[(2R)-1-amino-1-oxopent-4-en-2-yl]carbamoyl]pyrrolidine-1-carbonyl]dec-9-enoate
PubChem CID144711413
Molecular FormulaC25H41N3O5
Molecular Weight463.62 g/mol
Exact Mass463.30
IUPAC Nametert-butyl (3R)-3-[(2S)-2-[[(2R)-1-amino-1-oxopent-4-en-2-yl]carbamoyl]pyrrolidine-1-carbonyl]dec-9-enoate
SMILESC=CCCCCC[C@H](CC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](CC=C)C(N)=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)/t18-,19-,20+/m1/s1
InChIKeyGSEUIHXTWHOZTA-AQNXPRMDSA-N
XLogP3.01
TPSA118.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.62
LogP ≤ 53.01
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'}

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Related Compounds

tert-butyl (3S)-3-[(2S)-2-[[(2S)-2-methylpent-4-enoyl]oxymethyl]pyrrolidine-1-carbonyl]hex-5-enoate
CID 118867061
cyclopentyl N-[2-[2-[(1-amino-1-oxopent-4-en-2-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 123961886
tert-butyl 3-[2-[(1S)-1-pent-4-enoyloxyethyl]pyrrolidine-1-carbonyl]hex-5-enoate
CID 118867054
(2S)-1-[(2S)-4-amino-2-[[(2S)-1-[(2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
CID 70041421
tert-butyl 3-[[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-oxohept-6-enoyl]amino]propanoate;propane
CID 160600218
tert-butyl (2S)-2-hept-6-enoylpyrrolidine-1-carboxylate
CID 146165167
tert-butyl (2S)-1-[(2R)-2-[2-oxo-2-(2,2,2-trichloroethoxy)ethyl]heptanoyl]pyrrolidine-2-carboxylate
CID 10766846
tert-butyl 3-[[3-[[1-[(2S)-2-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-oxohept-6-enoyl]amino]propanoate
CID 58263197
tert-butyl 2-[[(2S)-1-[(2S)-2-[[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate;ethane;2-methylpropane;propane
CID 143353319
tert-butyl 2-[[2-[(2S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-1-(1-methylcyclopentyl)-2-oxoethyl]carbamoylamino]acetate
CID 143361995
ethyl 2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]pent-4-enoate
CID 143815717
tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate;dichloromethane
CID 159750283

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[(2S)-2-[[(2R)-1-amino-1-oxopent-4-en-2-yl]carbamoyl]pyrrolidine-1-carbonyl]dec-9-enoate?
The IUPAC name of tert-butyl (3R)-3-[(2S)-2-[[(2R)-1-amino-1-oxopent-4-en-2-yl]carbamoyl]pyrrolidine-1-carbonyl]dec-9-enoate (CID 144711413) is tert-butyl (3R)-3-[(2S)-2-[[(2R)-1-amino-1-oxopent-4-en-2-yl]carbamoyl]pyrrolidine-1-carbonyl]dec-9-enoate.
What is the SMILES notation for tert-butyl (3R)-3-[(2S)-2-[[(2R)-1-amino-1-oxopent-4-en-2-yl]carbamoyl]pyrrolidine-1-carbonyl]dec-9-enoate?
The canonical SMILES for tert-butyl (3R)-3-[(2S)-2-[[(2R)-1-amino-1-oxopent-4-en-2-yl]carbamoyl]pyrrolidine-1-carbonyl]dec-9-enoate is C=CCCCCC[C@H](CC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](CC=C)C(N)=O.
What is the InChIKey of tert-butyl (3R)-3-[(2S)-2-[[(2R)-1-amino-1-oxopent-4-en-2-yl]carbamoyl]pyrrolidine-1-carbonyl]dec-9-enoate?
The InChIKey is GSEUIHXTWHOZTA-AQNXPRMDSA-N. 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)/t18-,19-,20+/m1/s1.
What are the key properties of tert-butyl (3R)-3-[(2S)-2-[[(2R)-1-amino-1-oxopent-4-en-2-yl]carbamoyl]pyrrolidine-1-carbonyl]dec-9-enoate?
tert-butyl (3R)-3-[(2S)-2-[[(2R)-1-amino-1-oxopent-4-en-2-yl]carbamoyl]pyrrolidine-1-carbonyl]dec-9-enoate has a molecular weight of 463.62 g/mol, XLogP of 3.01, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[(2S)-2-[[(2R)-1-amino-1-oxopent-4-en-2-yl]carbamoyl]pyrrolidine-1-carbonyl]dec-9-enoate is sourced from PubChem (CID 144711413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).