methyl (2S)-1-[(2S)-2-[[(Z,2E)-2-ethylidenehept-3-enoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylate

C20H32N2O4 — CID 155418286

IUPACmethyl (2S)-1-[(2S)-2-[[(Z,2E)-2-ethylidenehept-3-enoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylate
SMILESC/C=C(\C=C/CCC)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)OC)C(C)C
InChIInChI=1S/C20H32N2O4/c1-6-8-9-11-15(7-2)18(23)21-17(14(3)4)19(24)22-13-10-12-16(22)20(25)26-5/h7,9,11,14,16-17H,6,8,10,12-13H2,1-5H3,(H,21,23)/b11-9-,15-7+/t16-,17-/m0/s1
InChIKeyFAFZJTYYXHVLLI-SRNRCLLPSA-N
MW364.49 g/mol
LogP2.59
Rot. Bonds8

About methyl (2S)-1-[(2S)-2-[[(Z,2E)-2-ethylidenehept-3-enoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylate

methyl (2S)-1-[(2S)-2-[[(Z,2E)-2-ethylidenehept-3-enoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylate (PubChem CID 155418286) has the molecular formula C20H32N2O4 and a molecular weight of 364.49 g/mol. Its IUPAC name is methyl (2S)-1-[(2S)-2-[[(Z,2E)-2-ethylidenehept-3-enoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[(2S)-2-[[(Z,2E)-2-ethylidenehept-3-enoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylate
PubChem CID155418286
Molecular FormulaC20H32N2O4
Molecular Weight364.49 g/mol
Exact Mass364.24
IUPAC Namemethyl (2S)-1-[(2S)-2-[[(Z,2E)-2-ethylidenehept-3-enoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylate
SMILESC/C=C(\C=C/CCC)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)OC)C(C)C
InChIInChI=1S/C20H32N2O4/c1-6-8-9-11-15(7-2)18(23)21-17(14(3)4)19(24)22-13-10-12-16(22)20(25)26-5/h7,9,11,14,16-17H,6,8,10,12-13H2,1-5H3,(H,21,23)/b11-9-,15-7+/t16-,17-/m0/s1
InChIKeyFAFZJTYYXHVLLI-SRNRCLLPSA-N
XLogP2.59
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2S)-1-[(2S)-2-[(6-oxo-1H-pyridine-3-carbonyl)amino]propanoyl]pyrrolidine-2-carboxylate
CID 15679349
ethyl (2S)-1-[(2S)-2-[(2-oxo-1H-pyridine-4-carbonyl)amino]propanoyl]pyrrolidine-2-carboxylate
CID 15679354
N-[1-[[(E)-6-[2-(methoxymethyl)pyrrolidin-1-yl]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide
CID 21031638
cyclopropylmethyl 1-[(E)-2,5-dimethyl-4-[methyl-[3-methyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]amino]hex-2-enoyl]pyrrolidine-2-carboxylate
CID 21031903
propan-2-yl 1-[(E)-2,5-dimethyl-4-[methyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]butanoyl]amino]hex-2-enoyl]pyrrolidine-2-carboxylate
CID 21032086
methyl 1-[(E)-2,5-dimethyl-4-[methyl-[3-methyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]amino]hex-2-enoyl]pyrrolidine-2-carboxylate
CID 21032106
N-[1-[[(E)-6-[2-(methoxymethyl)pyrrolidin-1-yl]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide
CID 21032185
methyl (2S)-1-[(2S)-2-[[(E,2S)-7-ethoxy-7-oxo-2-(2-oxopyrrolidin-1-yl)hept-5-enoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylate
CID 44177712
(2S)-1-[(2S)-3-methyl-2-[(3-methylbenzene-4-ide-1-carbonyl)amino]butanoyl]pyrrolidine-2-carboxylic acid;yttrium
CID 57580286
propan-2-yl (2S)-1-[(E,4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoyl]pyrrolidine-2-carboxylate
CID 57675306
propan-2-yl (2S)-1-[(E,4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoyl]pyrrolidine-2-carboxylate
CID 57675311
cyclobutyl (2S)-1-[(E,4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoyl]pyrrolidine-2-carboxylate
CID 57675330

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[(2S)-2-[[(Z,2E)-2-ethylidenehept-3-enoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-[(2S)-2-[[(Z,2E)-2-ethylidenehept-3-enoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylate (CID 155418286) is methyl (2S)-1-[(2S)-2-[[(Z,2E)-2-ethylidenehept-3-enoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[(2S)-2-[[(Z,2E)-2-ethylidenehept-3-enoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[(2S)-2-[[(Z,2E)-2-ethylidenehept-3-enoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylate is C/C=C(\C=C/CCC)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)OC)C(C)C.
What is the InChIKey of methyl (2S)-1-[(2S)-2-[[(Z,2E)-2-ethylidenehept-3-enoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylate?
The InChIKey is FAFZJTYYXHVLLI-SRNRCLLPSA-N. The full InChI is InChI=1S/C20H32N2O4/c1-6-8-9-11-15(7-2)18(23)21-17(14(3)4)19(24)22-13-10-12-16(22)20(25)26-5/h7,9,11,14,16-17H,6,8,10,12-13H2,1-5H3,(H,21,23)/b11-9-,15-7+/t16-,17-/m0/s1.
What are the key properties of methyl (2S)-1-[(2S)-2-[[(Z,2E)-2-ethylidenehept-3-enoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylate?
methyl (2S)-1-[(2S)-2-[[(Z,2E)-2-ethylidenehept-3-enoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylate has a molecular weight of 364.49 g/mol, XLogP of 2.59, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[(2S)-2-[[(Z,2E)-2-ethylidenehept-3-enoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 155418286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).