2-[2-[[(4-acetylphenyl)sulfonylamino]methyl]phenyl]-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]benzamide

C31H29N3O5S — CID 11114384

IUPAC2-[2-[[(4-acetylphenyl)sulfonylamino]methyl]phenyl]-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]benzamide
SMILESCC(=O)c1ccc(S(=O)(=O)NCc2ccccc2-c2ccccc2C(=O)N[C@@H](Cc2ccccc2)C(N)=O)cc1
InChIInChI=1S/C31H29N3O5S/c1-21(35)23-15-17-25(18-16-23)40(38,39)33-20-24-11-5-6-12-26(24)27-13-7-8-14-28(27)31(37)34-29(30(32)36)19-22-9-3-2-4-10-22/h2-18,29,33H,19-20H2,1H3,(H2,32,36)(H,34,37)/t29-/m0/s1
InChIKeyVCPBMESVLZDVEY-LJAQVGFWSA-N
MW555.66 g/mol
LogP3.86
Rot. Bonds11

About 2-[2-[[(4-acetylphenyl)sulfonylamino]methyl]phenyl]-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]benzamide

2-[2-[[(4-acetylphenyl)sulfonylamino]methyl]phenyl]-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]benzamide (PubChem CID 11114384) has the molecular formula C31H29N3O5S and a molecular weight of 555.66 g/mol. Its IUPAC name is 2-[2-[[(4-acetylphenyl)sulfonylamino]methyl]phenyl]-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]benzamide.

Molecular Properties

Compound Name2-[2-[[(4-acetylphenyl)sulfonylamino]methyl]phenyl]-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]benzamide
PubChem CID11114384
Molecular FormulaC31H29N3O5S
Molecular Weight555.66 g/mol
Exact Mass555.18
IUPAC Name2-[2-[[(4-acetylphenyl)sulfonylamino]methyl]phenyl]-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]benzamide
SMILESCC(=O)c1ccc(S(=O)(=O)NCc2ccccc2-c2ccccc2C(=O)N[C@@H](Cc2ccccc2)C(N)=O)cc1
InChIInChI=1S/C31H29N3O5S/c1-21(35)23-15-17-25(18-16-23)40(38,39)33-20-24-11-5-6-12-26(24)27-13-7-8-14-28(27)31(37)34-29(30(32)36)19-22-9-3-2-4-10-22/h2-18,29,33H,19-20H2,1H3,(H2,32,36)(H,34,37)/t29-/m0/s1
InChIKeyVCPBMESVLZDVEY-LJAQVGFWSA-N
XLogP3.86
TPSA135.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.66
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(4-acetylphenyl)sulfonylamino]methyl]phenyl]-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]benzamide?
The IUPAC name of 2-[2-[[(4-acetylphenyl)sulfonylamino]methyl]phenyl]-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]benzamide (CID 11114384) is 2-[2-[[(4-acetylphenyl)sulfonylamino]methyl]phenyl]-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]benzamide.
What is the SMILES notation for 2-[2-[[(4-acetylphenyl)sulfonylamino]methyl]phenyl]-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]benzamide?
The canonical SMILES for 2-[2-[[(4-acetylphenyl)sulfonylamino]methyl]phenyl]-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]benzamide is CC(=O)c1ccc(S(=O)(=O)NCc2ccccc2-c2ccccc2C(=O)N[C@@H](Cc2ccccc2)C(N)=O)cc1.
What is the InChIKey of 2-[2-[[(4-acetylphenyl)sulfonylamino]methyl]phenyl]-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]benzamide?
The InChIKey is VCPBMESVLZDVEY-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H29N3O5S/c1-21(35)23-15-17-25(18-16-23)40(38,39)33-20-24-11-5-6-12-26(24)27-13-7-8-14-28(27)31(37)34-29(30(32)36)19-22-9-3-2-4-10-22/h2-18,29,33H,19-20H2,1H3,(H2,32,36)(H,34,37)/t29-/m0/s1.
What are the key properties of 2-[2-[[(4-acetylphenyl)sulfonylamino]methyl]phenyl]-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]benzamide?
2-[2-[[(4-acetylphenyl)sulfonylamino]methyl]phenyl]-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]benzamide has a molecular weight of 555.66 g/mol, XLogP of 3.86, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(4-acetylphenyl)sulfonylamino]methyl]phenyl]-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]benzamide is sourced from PubChem (CID 11114384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).