(2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)-2-[(2,5-dichlorophenyl)sulfonylamino]pentanamide

C21H26Cl2N6O4S — CID 10143131

About (2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)-2-[(2,5-dichlorophenyl)sulfonylamino]pentanamide

(2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)-2-[(2,5-dichlorophenyl)sulfonylamino]pentanamide (PubChem CID 10143131) has the molecular formula C21H26Cl2N6O4S and a molecular weight of 529.45 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)-2-[(2,5-dichlorophenyl)sulfonylamino]pentanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)-2-[(2,5-dichlorophenyl)sulfonylamino]pentanamide
• PubChem CID: 10143131
• Molecular Formula: C21H26Cl2N6O4S
• Molecular Weight: 529.45 g/mol
• Exact Mass: 528.11
• IUPAC Name: (2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)-2-[(2,5-dichlorophenyl)sulfonylamino]pentanamide
• SMILES: NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)c1cc(Cl)ccc1Cl
• InChI: InChI=1S/C21H26Cl2N6O4S/c22-14-8-9-15(23)18(12-14)34(32,33)29-16(7-4-10-27-21(25)26)20(31)28-17(19(24)30)11-13-5-2-1-3-6-13/h1-3,5-6,8-9,12,16-17,29H,4,7,10-11H2,(H2,24,30)(H,28,31)(H4,25,26,27)/t16-,17-/m0/s1
• InChIKey: GKLLRBSAKYGLGL-IRXDYDNUSA-N
• XLogP: 0.91
• TPSA: 182.76 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.45
LogP ≤ 5	0.91
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)-2-[(2,5-dichlorophenyl)sulfonylamino]pentanamide?

The IUPAC name of (2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)-2-[(2,5-dichlorophenyl)sulfonylamino]pentanamide (CID 10143131) is (2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)-2-[(2,5-dichlorophenyl)sulfonylamino]pentanamide.

What is the SMILES notation for (2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)-2-[(2,5-dichlorophenyl)sulfonylamino]pentanamide?

The canonical SMILES for (2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)-2-[(2,5-dichlorophenyl)sulfonylamino]pentanamide is NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)c1cc(Cl)ccc1Cl.

What is the InChIKey of (2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)-2-[(2,5-dichlorophenyl)sulfonylamino]pentanamide?

The InChIKey is GKLLRBSAKYGLGL-IRXDYDNUSA-N. The full InChI is InChI=1S/C21H26Cl2N6O4S/c22-14-8-9-15(23)18(12-14)34(32,33)29-16(7-4-10-27-21(25)26)20(31)28-17(19(24)30)11-13-5-2-1-3-6-13/h1-3,5-6,8-9,12,16-17,29H,4,7,10-11H2,(H2,24,30)(H,28,31)(H4,25,26,27)/t16-,17-/m0/s1.

What are the key properties of (2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)-2-[(2,5-dichlorophenyl)sulfonylamino]pentanamide?

(2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)-2-[(2,5-dichlorophenyl)sulfonylamino]pentanamide has a molecular weight of 529.45 g/mol, XLogP of 0.91, 12 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)-2-[(2,5-dichlorophenyl)sulfonylamino]pentanamide is sourced from PubChem (CID 10143131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).