(2S)-2-[(4-methylphenyl)sulfonylamino]-N-[[3-[[[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]amino]methyl]phenyl]methyl]propanamide

C28H34N4O6S2 — CID 23246044

IUPAC(2S)-2-[(4-methylphenyl)sulfonylamino]-N-[[3-[[[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]amino]methyl]phenyl]methyl]propanamide
SMILESCc1ccc(S(=O)(=O)N[C@@H](C)C(=O)NCc2cccc(CNC(=O)[C@H](C)NS(=O)(=O)c3ccc(C)cc3)c2)cc1
InChIInChI=1S/C28H34N4O6S2/c1-19-8-12-25(13-9-19)39(35,36)31-21(3)27(33)29-17-23-6-5-7-24(16-23)18-30-28(34)22(4)32-40(37,38)26-14-10-20(2)11-15-26/h5-16,21-22,31-32H,17-18H2,1-4H3,(H,29,33)(H,30,34)/t21-,22-/m0/s1
InChIKeyUHZPQLNLVNNZFV-VXKWHMMOSA-N
MW586.74 g/mol
LogP2.27
Rot. Bonds12

About (2S)-2-[(4-methylphenyl)sulfonylamino]-N-[[3-[[[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]amino]methyl]phenyl]methyl]propanamide

(2S)-2-[(4-methylphenyl)sulfonylamino]-N-[[3-[[[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]amino]methyl]phenyl]methyl]propanamide (PubChem CID 23246044) has the molecular formula C28H34N4O6S2 and a molecular weight of 586.74 g/mol. Its IUPAC name is (2S)-2-[(4-methylphenyl)sulfonylamino]-N-[[3-[[[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]amino]methyl]phenyl]methyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[(4-methylphenyl)sulfonylamino]-N-[[3-[[[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]amino]methyl]phenyl]methyl]propanamide
PubChem CID23246044
Molecular FormulaC28H34N4O6S2
Molecular Weight586.74 g/mol
Exact Mass586.19
IUPAC Name(2S)-2-[(4-methylphenyl)sulfonylamino]-N-[[3-[[[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]amino]methyl]phenyl]methyl]propanamide
SMILESCc1ccc(S(=O)(=O)N[C@@H](C)C(=O)NCc2cccc(CNC(=O)[C@H](C)NS(=O)(=O)c3ccc(C)cc3)c2)cc1
InChIInChI=1S/C28H34N4O6S2/c1-19-8-12-25(13-9-19)39(35,36)31-21(3)27(33)29-17-23-6-5-7-24(16-23)18-30-28(34)22(4)32-40(37,38)26-14-10-20(2)11-15-26/h5-16,21-22,31-32H,17-18H2,1-4H3,(H,29,33)(H,30,34)/t21-,22-/m0/s1
InChIKeyUHZPQLNLVNNZFV-VXKWHMMOSA-N
XLogP2.27
TPSA150.54 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.74
LogP ≤ 52.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(4-chlorophenyl)methyl]-2-[(4-methylphenyl)sulfonylamino]propanamide
CID 2947130
(2S)-2-[(4-methoxyphenyl)sulfonylamino]-N-[(3-sulfamoylphenyl)methyl]propanamide
CID 55938698
(2S)-2-[(4-methylphenyl)sulfonylamino]-N-[4-[[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]amino]butyl]propanamide
CID 23246042
(2S)-2-(benzenesulfonamido)-N-[[3-(dimethylamino)phenyl]methyl]propanamide
CID 60608615
2-[(4-methylphenyl)sulfonylamino]-N-propylpropanamide
CID 5039910
(2S)-N-benzyl-2-[(4-tert-butylphenyl)sulfonylamino]propanamide
CID 9041047
4-methyl-2-[(4-methylphenyl)sulfonylamino]-N-[[3-(propan-2-yloxymethyl)phenyl]methyl]pentanamide
CID 55748591
2-(methylamino)-N-[(3-sulfamoylphenyl)methyl]propanamide
CID 62638953
(2S)-2-[(4-chlorophenyl)sulfonylamino]-N-[(3-ethoxyphenyl)methyl]propanamide
CID 55939954
N-(3-hydroxypropyl)-2-[(4-methylphenyl)sulfonylamino]propanamide
CID 4545843
4-[[(2S)-1-[(3-cyanophenyl)methylamino]-1-oxopropan-2-yl]sulfamoyl]benzamide
CID 96542965
(2R)-N-benzyl-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide
CID 9336999

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-methylphenyl)sulfonylamino]-N-[[3-[[[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]amino]methyl]phenyl]methyl]propanamide?
The IUPAC name of (2S)-2-[(4-methylphenyl)sulfonylamino]-N-[[3-[[[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]amino]methyl]phenyl]methyl]propanamide (CID 23246044) is (2S)-2-[(4-methylphenyl)sulfonylamino]-N-[[3-[[[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]amino]methyl]phenyl]methyl]propanamide.
What is the SMILES notation for (2S)-2-[(4-methylphenyl)sulfonylamino]-N-[[3-[[[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]amino]methyl]phenyl]methyl]propanamide?
The canonical SMILES for (2S)-2-[(4-methylphenyl)sulfonylamino]-N-[[3-[[[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]amino]methyl]phenyl]methyl]propanamide is Cc1ccc(S(=O)(=O)N[C@@H](C)C(=O)NCc2cccc(CNC(=O)[C@H](C)NS(=O)(=O)c3ccc(C)cc3)c2)cc1.
What is the InChIKey of (2S)-2-[(4-methylphenyl)sulfonylamino]-N-[[3-[[[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]amino]methyl]phenyl]methyl]propanamide?
The InChIKey is UHZPQLNLVNNZFV-VXKWHMMOSA-N. The full InChI is InChI=1S/C28H34N4O6S2/c1-19-8-12-25(13-9-19)39(35,36)31-21(3)27(33)29-17-23-6-5-7-24(16-23)18-30-28(34)22(4)32-40(37,38)26-14-10-20(2)11-15-26/h5-16,21-22,31-32H,17-18H2,1-4H3,(H,29,33)(H,30,34)/t21-,22-/m0/s1.
What are the key properties of (2S)-2-[(4-methylphenyl)sulfonylamino]-N-[[3-[[[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]amino]methyl]phenyl]methyl]propanamide?
(2S)-2-[(4-methylphenyl)sulfonylamino]-N-[[3-[[[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]amino]methyl]phenyl]methyl]propanamide has a molecular weight of 586.74 g/mol, XLogP of 2.27, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-methylphenyl)sulfonylamino]-N-[[3-[[[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]amino]methyl]phenyl]methyl]propanamide is sourced from PubChem (CID 23246044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).