(2S,5R)-5-ethenyl-1-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]pyrrolidine-2-carboxylic acid

C18H28N2O5 — CID 176805842

IUPAC(2S,5R)-5-ethenyl-1-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]pyrrolidine-2-carboxylic acid
SMILESC=C[C@H]1CC[C@@H](C(=O)O)N1C(=O)[C@H](CC(=C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H28N2O5/c1-7-12-8-9-14(16(22)23)20(12)15(21)13(10-11(2)3)19-17(24)25-18(4,5)6/h7,12-14H,1-2,8-10H2,3-6H3,(H,19,24)(H,22,23)/t12-,13-,14-/m0/s1
InChIKeyXOFNIBOHHLYOCP-IHRRRGAJSA-N
MW352.43 g/mol
LogP2.48
Rot. Bonds6

About (2S,5R)-5-ethenyl-1-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]pyrrolidine-2-carboxylic acid

(2S,5R)-5-ethenyl-1-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]pyrrolidine-2-carboxylic acid (PubChem CID 176805842) has the molecular formula C18H28N2O5 and a molecular weight of 352.43 g/mol. Its IUPAC name is (2S,5R)-5-ethenyl-1-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R)-5-ethenyl-1-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]pyrrolidine-2-carboxylic acid
PubChem CID176805842
Molecular FormulaC18H28N2O5
Molecular Weight352.43 g/mol
Exact Mass352.20
IUPAC Name(2S,5R)-5-ethenyl-1-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]pyrrolidine-2-carboxylic acid
SMILESC=C[C@H]1CC[C@@H](C(=O)O)N1C(=O)[C@H](CC(=C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H28N2O5/c1-7-12-8-9-14(16(22)23)20(12)15(21)13(10-11(2)3)19-17(24)25-18(4,5)6/h7,12-14H,1-2,8-10H2,3-6H3,(H,19,24)(H,22,23)/t12-,13-,14-/m0/s1
InChIKeyXOFNIBOHHLYOCP-IHRRRGAJSA-N
XLogP2.48
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S,5R)-5-ethenyl-1-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]pyrrolidine-2-carboxylic acid 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

4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid
CID 4712492
(2S,5R)-5-ethenyl-1-[(2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpent-4-enoyl]pyrrolidine-2-carboxylic acid
CID 101077343
tert-butyl (2S,5R)-1-[(2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-5-formylpyrrolidine-2-carboxylate
CID 164791737
(2R)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoic acid
CID 122173600
3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-4-oxobutanoic acid
CID 156692159
ethyl (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
CID 140795894
(2S)-4-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid
CID 125449258
tert-butyl N-[(3R)-1-[(2S,5R)-2-tert-butyl-5-ethenylpyrrolidin-1-yl]-3-methyl-1-oxopent-4-en-2-yl]carbamate
CID 123347497
2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-prop-2-enoxybutanoic acid
CID 14779836
(2R)-5-(7-azabicyclo[2.2.1]heptan-7-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 165163536
methyl (2S,6R)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]-6-prop-2-enylpiperidine-2-carboxylate
CID 58741984
(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

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-ethenyl-1-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,5R)-5-ethenyl-1-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]pyrrolidine-2-carboxylic acid (CID 176805842) is (2S,5R)-5-ethenyl-1-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,5R)-5-ethenyl-1-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,5R)-5-ethenyl-1-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]pyrrolidine-2-carboxylic acid is C=C[C@H]1CC[C@@H](C(=O)O)N1C(=O)[C@H](CC(=C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of (2S,5R)-5-ethenyl-1-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is XOFNIBOHHLYOCP-IHRRRGAJSA-N. The full InChI is InChI=1S/C18H28N2O5/c1-7-12-8-9-14(16(22)23)20(12)15(21)13(10-11(2)3)19-17(24)25-18(4,5)6/h7,12-14H,1-2,8-10H2,3-6H3,(H,19,24)(H,22,23)/t12-,13-,14-/m0/s1.
What are the key properties of (2S,5R)-5-ethenyl-1-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]pyrrolidine-2-carboxylic acid?
(2S,5R)-5-ethenyl-1-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 352.43 g/mol, XLogP of 2.48, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-ethenyl-1-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 176805842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).