N-[(1S,2S)-1,3-dihydroxy-1-phenylpropan-2-yl]-2-[(2S)-4-methoxyimino-1-(4-phenylphenyl)sulfonylpyrrolidin-2-yl]acetamide

C28H31N3O6S — CID 139969943

IUPACN-[(1S,2S)-1,3-dihydroxy-1-phenylpropan-2-yl]-2-[(2S)-4-methoxyimino-1-(4-phenylphenyl)sulfonylpyrrolidin-2-yl]acetamide
SMILESCON=C1C[C@@H](CC(=O)N[C@@H](CO)[C@@H](O)c2ccccc2)N(S(=O)(=O)c2ccc(-c3ccccc3)cc2)C1
InChIInChI=1S/C28H31N3O6S/c1-37-30-23-16-24(17-27(33)29-26(19-32)28(34)22-10-6-3-7-11-22)31(18-23)38(35,36)25-14-12-21(13-15-25)20-8-4-2-5-9-20/h2-15,24,26,28,32,34H,16-19H2,1H3,(H,29,33)/t24-,26-,28-/m0/s1
InChIKeyXRPYQNXDYXQZRW-MPYJOUPCSA-N
MW537.64 g/mol
LogP2.72
Rot. Bonds10

About N-[(1S,2S)-1,3-dihydroxy-1-phenylpropan-2-yl]-2-[(2S)-4-methoxyimino-1-(4-phenylphenyl)sulfonylpyrrolidin-2-yl]acetamide

N-[(1S,2S)-1,3-dihydroxy-1-phenylpropan-2-yl]-2-[(2S)-4-methoxyimino-1-(4-phenylphenyl)sulfonylpyrrolidin-2-yl]acetamide (PubChem CID 139969943) has the molecular formula C28H31N3O6S and a molecular weight of 537.64 g/mol. Its IUPAC name is N-[(1S,2S)-1,3-dihydroxy-1-phenylpropan-2-yl]-2-[(2S)-4-methoxyimino-1-(4-phenylphenyl)sulfonylpyrrolidin-2-yl]acetamide.

Molecular Properties

Compound NameN-[(1S,2S)-1,3-dihydroxy-1-phenylpropan-2-yl]-2-[(2S)-4-methoxyimino-1-(4-phenylphenyl)sulfonylpyrrolidin-2-yl]acetamide
PubChem CID139969943
Molecular FormulaC28H31N3O6S
Molecular Weight537.64 g/mol
Exact Mass537.19
IUPAC NameN-[(1S,2S)-1,3-dihydroxy-1-phenylpropan-2-yl]-2-[(2S)-4-methoxyimino-1-(4-phenylphenyl)sulfonylpyrrolidin-2-yl]acetamide
SMILESCON=C1C[C@@H](CC(=O)N[C@@H](CO)[C@@H](O)c2ccccc2)N(S(=O)(=O)c2ccc(-c3ccccc3)cc2)C1
InChIInChI=1S/C28H31N3O6S/c1-37-30-23-16-24(17-27(33)29-26(19-32)28(34)22-10-6-3-7-11-22)31(18-23)38(35,36)25-14-12-21(13-15-25)20-8-4-2-5-9-20/h2-15,24,26,28,32,34H,16-19H2,1H3,(H,29,33)/t24-,26-,28-/m0/s1
InChIKeyXRPYQNXDYXQZRW-MPYJOUPCSA-N
XLogP2.72
TPSA128.53 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.64
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_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 N-[(1S,2S)-1,3-dihydroxy-1-phenylpropan-2-yl]-2-[(2S)-4-methoxyimino-1-(4-phenylphenyl)sulfonylpyrrolidin-2-yl]acetamide?
The IUPAC name of N-[(1S,2S)-1,3-dihydroxy-1-phenylpropan-2-yl]-2-[(2S)-4-methoxyimino-1-(4-phenylphenyl)sulfonylpyrrolidin-2-yl]acetamide (CID 139969943) is N-[(1S,2S)-1,3-dihydroxy-1-phenylpropan-2-yl]-2-[(2S)-4-methoxyimino-1-(4-phenylphenyl)sulfonylpyrrolidin-2-yl]acetamide.
What is the SMILES notation for N-[(1S,2S)-1,3-dihydroxy-1-phenylpropan-2-yl]-2-[(2S)-4-methoxyimino-1-(4-phenylphenyl)sulfonylpyrrolidin-2-yl]acetamide?
The canonical SMILES for N-[(1S,2S)-1,3-dihydroxy-1-phenylpropan-2-yl]-2-[(2S)-4-methoxyimino-1-(4-phenylphenyl)sulfonylpyrrolidin-2-yl]acetamide is CON=C1C[C@@H](CC(=O)N[C@@H](CO)[C@@H](O)c2ccccc2)N(S(=O)(=O)c2ccc(-c3ccccc3)cc2)C1.
What is the InChIKey of N-[(1S,2S)-1,3-dihydroxy-1-phenylpropan-2-yl]-2-[(2S)-4-methoxyimino-1-(4-phenylphenyl)sulfonylpyrrolidin-2-yl]acetamide?
The InChIKey is XRPYQNXDYXQZRW-MPYJOUPCSA-N. The full InChI is InChI=1S/C28H31N3O6S/c1-37-30-23-16-24(17-27(33)29-26(19-32)28(34)22-10-6-3-7-11-22)31(18-23)38(35,36)25-14-12-21(13-15-25)20-8-4-2-5-9-20/h2-15,24,26,28,32,34H,16-19H2,1H3,(H,29,33)/t24-,26-,28-/m0/s1.
What are the key properties of N-[(1S,2S)-1,3-dihydroxy-1-phenylpropan-2-yl]-2-[(2S)-4-methoxyimino-1-(4-phenylphenyl)sulfonylpyrrolidin-2-yl]acetamide?
N-[(1S,2S)-1,3-dihydroxy-1-phenylpropan-2-yl]-2-[(2S)-4-methoxyimino-1-(4-phenylphenyl)sulfonylpyrrolidin-2-yl]acetamide has a molecular weight of 537.64 g/mol, XLogP of 2.72, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S)-1,3-dihydroxy-1-phenylpropan-2-yl]-2-[(2S)-4-methoxyimino-1-(4-phenylphenyl)sulfonylpyrrolidin-2-yl]acetamide is sourced from PubChem (CID 139969943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).