1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylic acid;ethane;4-ethyl-5-[(Z)-prop-1-enyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid

C29H51N3O7 — CID 143357516

IUPAC1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylic acid;ethane;4-ethyl-5-[(Z)-prop-1-enyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
SMILESC/C=C\C1=C(CC)CCN(C(=O)O)C1.CC.CC(C)(C)OC(=O)N[C@H](C(=O)N1CCCC1C(=O)O)C(C)(C)C
InChIInChI=1S/C16H28N2O5.C11H17NO2.C2H6/c1-15(2,3)11(17-14(22)23-16(4,5)6)12(19)18-9-7-8-10(18)13(20)21;1-3-5-10-8-12(11(13)14)7-6-9(10)4-2;1-2/h10-11H,7-9H2,1-6H3,(H,17,22)(H,20,21);3,5H,4,6-8H2,1-2H3,(H,13,14);1-2H3/b;5-3-;/t10?,11-;;/m1../s1
InChIKeyYOAUZLOYRXZERY-WVCAPJQDSA-N
MW553.74 g/mol
LogP5.68
Rot. Bonds5

About 1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylic acid;ethane;4-ethyl-5-[(Z)-prop-1-enyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid

1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylic acid;ethane;4-ethyl-5-[(Z)-prop-1-enyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid (PubChem CID 143357516) has the molecular formula C29H51N3O7 and a molecular weight of 553.74 g/mol. Its IUPAC name is 1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylic acid;ethane;4-ethyl-5-[(Z)-prop-1-enyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid.

Molecular Properties

Compound Name1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylic acid;ethane;4-ethyl-5-[(Z)-prop-1-enyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
PubChem CID143357516
Molecular FormulaC29H51N3O7
Molecular Weight553.74 g/mol
Exact Mass553.37
IUPAC Name1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylic acid;ethane;4-ethyl-5-[(Z)-prop-1-enyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
SMILESC/C=C\C1=C(CC)CCN(C(=O)O)C1.CC.CC(C)(C)OC(=O)N[C@H](C(=O)N1CCCC1C(=O)O)C(C)(C)C
InChIInChI=1S/C16H28N2O5.C11H17NO2.C2H6/c1-15(2,3)11(17-14(22)23-16(4,5)6)12(19)18-9-7-8-10(18)13(20)21;1-3-5-10-8-12(11(13)14)7-6-9(10)4-2;1-2/h10-11H,7-9H2,1-6H3,(H,17,22)(H,20,21);3,5H,4,6-8H2,1-2H3,(H,13,14);1-2H3/b;5-3-;/t10?,11-;;/m1../s1
InChIKeyYOAUZLOYRXZERY-WVCAPJQDSA-N
XLogP5.68
TPSA136.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.74
LogP ≤ 55.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylic acid;ethane;4-ethyl-5-[(Z)-prop-1-enyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid with MolForge

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Related Compounds

tert-butyl N-[1-(2-acetylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]carbamate;ethane;propane
CID 142573065
ethyl 1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate
CID 143105469
benzyl (2S)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate
CID 54085510
(2S)-1-[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylic acid
CID 25067881
(2S,3R)-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3-ethylpyrrolidine-2-carboxylic acid
CID 170165765
(2S)-1-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylic acid
CID 166747936
tert-butyl N-[(2S)-1-[(2S)-2-[(4-amino-1-cyclohexyl-3,4-dioxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;propane
CID 158001079
tert-butyl N-[1-[2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;dichloromethane
CID 158953740
tert-butyl N-[(2S)-1-[(2S)-2-[(4-amino-1-cyclohexyl-3,4-dioxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 58263371
(2S)-1-[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid
CID 11902916
(2R)-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 175477236
(2S)-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 142754245

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylic acid;ethane;4-ethyl-5-[(Z)-prop-1-enyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The IUPAC name of 1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylic acid;ethane;4-ethyl-5-[(Z)-prop-1-enyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid (CID 143357516) is 1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylic acid;ethane;4-ethyl-5-[(Z)-prop-1-enyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid.
What is the SMILES notation for 1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylic acid;ethane;4-ethyl-5-[(Z)-prop-1-enyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The canonical SMILES for 1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylic acid;ethane;4-ethyl-5-[(Z)-prop-1-enyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid is C/C=C\C1=C(CC)CCN(C(=O)O)C1.CC.CC(C)(C)OC(=O)N[C@H](C(=O)N1CCCC1C(=O)O)C(C)(C)C.
What is the InChIKey of 1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylic acid;ethane;4-ethyl-5-[(Z)-prop-1-enyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The InChIKey is YOAUZLOYRXZERY-WVCAPJQDSA-N. The full InChI is InChI=1S/C16H28N2O5.C11H17NO2.C2H6/c1-15(2,3)11(17-14(22)23-16(4,5)6)12(19)18-9-7-8-10(18)13(20)21;1-3-5-10-8-12(11(13)14)7-6-9(10)4-2;1-2/h10-11H,7-9H2,1-6H3,(H,17,22)(H,20,21);3,5H,4,6-8H2,1-2H3,(H,13,14);1-2H3/b;5-3-;/t10?,11-;;/m1../s1.
What are the key properties of 1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylic acid;ethane;4-ethyl-5-[(Z)-prop-1-enyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?
1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylic acid;ethane;4-ethyl-5-[(Z)-prop-1-enyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid has a molecular weight of 553.74 g/mol, XLogP of 5.68, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylic acid;ethane;4-ethyl-5-[(Z)-prop-1-enyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid is sourced from PubChem (CID 143357516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).