methyl (2S)-2-[[(2S)-1-[(Z)-2-(benzhydrylideneamino)-1-hydroxyethenyl]pyrrolidine-2-carbonyl]amino]propanoate

C24H27N3O4 — CID 100941967

IUPACmethyl (2S)-2-[[(2S)-1-[(Z)-2-(benzhydrylideneamino)-1-hydroxyethenyl]pyrrolidine-2-carbonyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1/C(O)=C/N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H27N3O4/c1-17(24(30)31-2)26-23(29)20-14-9-15-27(20)21(28)16-25-22(18-10-5-3-6-11-18)19-12-7-4-8-13-19/h3-8,10-13,16-17,20,28H,9,14-15H2,1-2H3,(H,26,29)/b21-16-/t17-,20-/m0/s1
InChIKeyFPIQSXRVWQSHDL-DYULVHQCSA-N
MW421.50 g/mol
LogP3.02
Rot. Bonds7

About methyl (2S)-2-[[(2S)-1-[(Z)-2-(benzhydrylideneamino)-1-hydroxyethenyl]pyrrolidine-2-carbonyl]amino]propanoate

methyl (2S)-2-[[(2S)-1-[(Z)-2-(benzhydrylideneamino)-1-hydroxyethenyl]pyrrolidine-2-carbonyl]amino]propanoate (PubChem CID 100941967) has the molecular formula C24H27N3O4 and a molecular weight of 421.50 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-1-[(Z)-2-(benzhydrylideneamino)-1-hydroxyethenyl]pyrrolidine-2-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-1-[(Z)-2-(benzhydrylideneamino)-1-hydroxyethenyl]pyrrolidine-2-carbonyl]amino]propanoate
PubChem CID100941967
Molecular FormulaC24H27N3O4
Molecular Weight421.50 g/mol
Exact Mass421.20
IUPAC Namemethyl (2S)-2-[[(2S)-1-[(Z)-2-(benzhydrylideneamino)-1-hydroxyethenyl]pyrrolidine-2-carbonyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1/C(O)=C/N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H27N3O4/c1-17(24(30)31-2)26-23(29)20-14-9-15-27(20)21(28)16-25-22(18-10-5-3-6-11-18)19-12-7-4-8-13-19/h3-8,10-13,16-17,20,28H,9,14-15H2,1-2H3,(H,26,29)/b21-16-/t17-,20-/m0/s1
InChIKeyFPIQSXRVWQSHDL-DYULVHQCSA-N
XLogP3.02
TPSA91.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-1-[(Z)-2-(benzhydrylideneamino)-1-hydroxyethenyl]pyrrolidine-2-carbonyl]amino]propanoate?
The IUPAC name of methyl (2S)-2-[[(2S)-1-[(Z)-2-(benzhydrylideneamino)-1-hydroxyethenyl]pyrrolidine-2-carbonyl]amino]propanoate (CID 100941967) is methyl (2S)-2-[[(2S)-1-[(Z)-2-(benzhydrylideneamino)-1-hydroxyethenyl]pyrrolidine-2-carbonyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S)-1-[(Z)-2-(benzhydrylideneamino)-1-hydroxyethenyl]pyrrolidine-2-carbonyl]amino]propanoate?
The canonical SMILES for methyl (2S)-2-[[(2S)-1-[(Z)-2-(benzhydrylideneamino)-1-hydroxyethenyl]pyrrolidine-2-carbonyl]amino]propanoate is COC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1/C(O)=C/N=C(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl (2S)-2-[[(2S)-1-[(Z)-2-(benzhydrylideneamino)-1-hydroxyethenyl]pyrrolidine-2-carbonyl]amino]propanoate?
The InChIKey is FPIQSXRVWQSHDL-DYULVHQCSA-N. The full InChI is InChI=1S/C24H27N3O4/c1-17(24(30)31-2)26-23(29)20-14-9-15-27(20)21(28)16-25-22(18-10-5-3-6-11-18)19-12-7-4-8-13-19/h3-8,10-13,16-17,20,28H,9,14-15H2,1-2H3,(H,26,29)/b21-16-/t17-,20-/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S)-1-[(Z)-2-(benzhydrylideneamino)-1-hydroxyethenyl]pyrrolidine-2-carbonyl]amino]propanoate?
methyl (2S)-2-[[(2S)-1-[(Z)-2-(benzhydrylideneamino)-1-hydroxyethenyl]pyrrolidine-2-carbonyl]amino]propanoate has a molecular weight of 421.50 g/mol, XLogP of 3.02, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S)-1-[(Z)-2-(benzhydrylideneamino)-1-hydroxyethenyl]pyrrolidine-2-carbonyl]amino]propanoate is sourced from PubChem (CID 100941967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).