prop-2-enyl (2R,4S)-2-[(2Z)-2-hydroxyimino-2-(piperazine-1-carbonylamino)ethyl]-4-tritylsulfanylpyrrolidine-1-carboxylate

C34H39N5O4S — CID 135432128

IUPACprop-2-enyl (2R,4S)-2-[(2Z)-2-hydroxyimino-2-(piperazine-1-carbonylamino)ethyl]-4-tritylsulfanylpyrrolidine-1-carboxylate
SMILESC=CCOC(=O)N1C[C@@H](SC(c2ccccc2)(c2ccccc2)c2ccccc2)C[C@H]1C/C(=N/O)NC(=O)N1CCNCC1
InChIInChI=1S/C34H39N5O4S/c1-2-22-43-33(41)39-25-30(23-29(39)24-31(37-42)36-32(40)38-20-18-35-19-21-38)44-34(26-12-6-3-7-13-26,27-14-8-4-9-15-27)28-16-10-5-11-17-28/h2-17,29-30,35,42H,1,18-25H2,(H,36,37,40)/t29-,30-/m0/s1
InChIKeyFARZJOXFUJEZRM-KYJUHHDHSA-N
MW613.78 g/mol
LogP5.27
Rot. Bonds9

About prop-2-enyl (2R,4S)-2-[(2Z)-2-hydroxyimino-2-(piperazine-1-carbonylamino)ethyl]-4-tritylsulfanylpyrrolidine-1-carboxylate

prop-2-enyl (2R,4S)-2-[(2Z)-2-hydroxyimino-2-(piperazine-1-carbonylamino)ethyl]-4-tritylsulfanylpyrrolidine-1-carboxylate (PubChem CID 135432128) has the molecular formula C34H39N5O4S and a molecular weight of 613.78 g/mol. Its IUPAC name is prop-2-enyl (2R,4S)-2-[(2Z)-2-hydroxyimino-2-(piperazine-1-carbonylamino)ethyl]-4-tritylsulfanylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (2R,4S)-2-[(2Z)-2-hydroxyimino-2-(piperazine-1-carbonylamino)ethyl]-4-tritylsulfanylpyrrolidine-1-carboxylate
PubChem CID135432128
Molecular FormulaC34H39N5O4S
Molecular Weight613.78 g/mol
Exact Mass613.27
IUPAC Nameprop-2-enyl (2R,4S)-2-[(2Z)-2-hydroxyimino-2-(piperazine-1-carbonylamino)ethyl]-4-tritylsulfanylpyrrolidine-1-carboxylate
SMILESC=CCOC(=O)N1C[C@@H](SC(c2ccccc2)(c2ccccc2)c2ccccc2)C[C@H]1C/C(=N/O)NC(=O)N1CCNCC1
InChIInChI=1S/C34H39N5O4S/c1-2-22-43-33(41)39-25-30(23-29(39)24-31(37-42)36-32(40)38-20-18-35-19-21-38)44-34(26-12-6-3-7-13-26,27-14-8-4-9-15-27)28-16-10-5-11-17-28/h2-17,29-30,35,42H,1,18-25H2,(H,36,37,40)/t29-,30-/m0/s1
InChIKeyFARZJOXFUJEZRM-KYJUHHDHSA-N
XLogP5.27
TPSA106.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.78
LogP ≤ 55.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (2R,4S)-2-[(2Z)-2-hydroxyimino-2-(piperazine-1-carbonylamino)ethyl]-4-tritylsulfanylpyrrolidine-1-carboxylate?
The IUPAC name of prop-2-enyl (2R,4S)-2-[(2Z)-2-hydroxyimino-2-(piperazine-1-carbonylamino)ethyl]-4-tritylsulfanylpyrrolidine-1-carboxylate (CID 135432128) is prop-2-enyl (2R,4S)-2-[(2Z)-2-hydroxyimino-2-(piperazine-1-carbonylamino)ethyl]-4-tritylsulfanylpyrrolidine-1-carboxylate.
What is the SMILES notation for prop-2-enyl (2R,4S)-2-[(2Z)-2-hydroxyimino-2-(piperazine-1-carbonylamino)ethyl]-4-tritylsulfanylpyrrolidine-1-carboxylate?
The canonical SMILES for prop-2-enyl (2R,4S)-2-[(2Z)-2-hydroxyimino-2-(piperazine-1-carbonylamino)ethyl]-4-tritylsulfanylpyrrolidine-1-carboxylate is C=CCOC(=O)N1C[C@@H](SC(c2ccccc2)(c2ccccc2)c2ccccc2)C[C@H]1C/C(=N/O)NC(=O)N1CCNCC1.
What is the InChIKey of prop-2-enyl (2R,4S)-2-[(2Z)-2-hydroxyimino-2-(piperazine-1-carbonylamino)ethyl]-4-tritylsulfanylpyrrolidine-1-carboxylate?
The InChIKey is FARZJOXFUJEZRM-KYJUHHDHSA-N. The full InChI is InChI=1S/C34H39N5O4S/c1-2-22-43-33(41)39-25-30(23-29(39)24-31(37-42)36-32(40)38-20-18-35-19-21-38)44-34(26-12-6-3-7-13-26,27-14-8-4-9-15-27)28-16-10-5-11-17-28/h2-17,29-30,35,42H,1,18-25H2,(H,36,37,40)/t29-,30-/m0/s1.
What are the key properties of prop-2-enyl (2R,4S)-2-[(2Z)-2-hydroxyimino-2-(piperazine-1-carbonylamino)ethyl]-4-tritylsulfanylpyrrolidine-1-carboxylate?
prop-2-enyl (2R,4S)-2-[(2Z)-2-hydroxyimino-2-(piperazine-1-carbonylamino)ethyl]-4-tritylsulfanylpyrrolidine-1-carboxylate has a molecular weight of 613.78 g/mol, XLogP of 5.27, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (2R,4S)-2-[(2Z)-2-hydroxyimino-2-(piperazine-1-carbonylamino)ethyl]-4-tritylsulfanylpyrrolidine-1-carboxylate is sourced from PubChem (CID 135432128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).