(2S,5R)-5-ethenyl-1-[(2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpent-4-enoyl]pyrrolidine-2-carboxylic acid

C23H30N2O5 — CID 101077343

IUPAC(2S,5R)-5-ethenyl-1-[(2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpent-4-enoyl]pyrrolidine-2-carboxylic acid
SMILESC=C[C@@H](c1ccccc1)[C@H](NC(=O)OC(C)(C)C)C(=O)N1[C@@H](C=C)CC[C@H]1C(=O)O
InChIInChI=1S/C23H30N2O5/c1-6-16-13-14-18(21(27)28)25(16)20(26)19(24-22(29)30-23(3,4)5)17(7-2)15-11-9-8-10-12-15/h6-12,16-19H,1-2,13-14H2,3-5H3,(H,24,29)(H,27,28)/t16-,17-,18-,19-/m0/s1
InChIKeyAMJZUYNJZQUBFM-VJANTYMQSA-N
MW414.50 g/mol
LogP3.48
Rot. Bonds7

About (2S,5R)-5-ethenyl-1-[(2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpent-4-enoyl]pyrrolidine-2-carboxylic acid

(2S,5R)-5-ethenyl-1-[(2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpent-4-enoyl]pyrrolidine-2-carboxylic acid (PubChem CID 101077343) has the molecular formula C23H30N2O5 and a molecular weight of 414.50 g/mol. Its IUPAC name is (2S,5R)-5-ethenyl-1-[(2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpent-4-enoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R)-5-ethenyl-1-[(2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpent-4-enoyl]pyrrolidine-2-carboxylic acid
PubChem CID101077343
Molecular FormulaC23H30N2O5
Molecular Weight414.50 g/mol
Exact Mass414.22
IUPAC Name(2S,5R)-5-ethenyl-1-[(2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpent-4-enoyl]pyrrolidine-2-carboxylic acid
SMILESC=C[C@@H](c1ccccc1)[C@H](NC(=O)OC(C)(C)C)C(=O)N1[C@@H](C=C)CC[C@H]1C(=O)O
InChIInChI=1S/C23H30N2O5/c1-6-16-13-14-18(21(27)28)25(16)20(26)19(24-22(29)30-23(3,4)5)17(7-2)15-11-9-8-10-12-15/h6-12,16-19H,1-2,13-14H2,3-5H3,(H,24,29)(H,27,28)/t16-,17-,18-,19-/m0/s1
InChIKeyAMJZUYNJZQUBFM-VJANTYMQSA-N
XLogP3.48
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.50
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S,5R)-5-ethenyl-1-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]pyrrolidine-2-carboxylic acid
CID 176805842
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
3-cyclobutyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 151027813
bis(prop-2-enyl) 2-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]propanedioate
CID 23659168
tert-butyl N-[(1R)-1-phenylethyl]carbamate;ethane
CID 143116605
tert-butyl N-[(1S,3S)-3-hydroxy-1-phenylhex-5-enyl]carbamate
CID 102420533
tert-butyl 2-amino-3-phenylpent-4-enoate
CID 154715254
tert-butyl N-[(1S)-2-[(2S,5R)-2-carbamoyl-5-ethenylpyrrolidin-1-yl]-2-oxo-1-[8-[4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]ethyl]carbamate
CID 162585760
(2S)-1-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,3-diphenylpropanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 132993186
benzyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]-5-prop-2-enylpyrrolidine-2-carboxylate
CID 11178230
(2S,5R)-5-(5-methylfuran-2-yl)-1-[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoyl]pyrrolidine-2-carboxylic acid
CID 164533618
tert-butyl N-[azetidin-2-yl(phenyl)methyl]carbamate
CID 20795477

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-ethenyl-1-[(2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpent-4-enoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,5R)-5-ethenyl-1-[(2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpent-4-enoyl]pyrrolidine-2-carboxylic acid (CID 101077343) is (2S,5R)-5-ethenyl-1-[(2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpent-4-enoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,5R)-5-ethenyl-1-[(2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpent-4-enoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,5R)-5-ethenyl-1-[(2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpent-4-enoyl]pyrrolidine-2-carboxylic acid is C=C[C@@H](c1ccccc1)[C@H](NC(=O)OC(C)(C)C)C(=O)N1[C@@H](C=C)CC[C@H]1C(=O)O.
What is the InChIKey of (2S,5R)-5-ethenyl-1-[(2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpent-4-enoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is AMJZUYNJZQUBFM-VJANTYMQSA-N. The full InChI is InChI=1S/C23H30N2O5/c1-6-16-13-14-18(21(27)28)25(16)20(26)19(24-22(29)30-23(3,4)5)17(7-2)15-11-9-8-10-12-15/h6-12,16-19H,1-2,13-14H2,3-5H3,(H,24,29)(H,27,28)/t16-,17-,18-,19-/m0/s1.
What are the key properties of (2S,5R)-5-ethenyl-1-[(2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpent-4-enoyl]pyrrolidine-2-carboxylic acid?
(2S,5R)-5-ethenyl-1-[(2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpent-4-enoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 414.50 g/mol, XLogP of 3.48, 7 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,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpent-4-enoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 101077343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).