N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)-2-[(4-methylphenyl)sulfonylamino]pentanamide

C22H30N6O4S — CID 142225285

About N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)-2-[(4-methylphenyl)sulfonylamino]pentanamide

N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)-2-[(4-methylphenyl)sulfonylamino]pentanamide (PubChem CID 142225285) has the molecular formula C22H30N6O4S and a molecular weight of 474.59 g/mol. Its IUPAC name is N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)-2-[(4-methylphenyl)sulfonylamino]pentanamide.

Molecular Properties

• Compound Name: N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)-2-[(4-methylphenyl)sulfonylamino]pentanamide
• PubChem CID: 142225285
• Molecular Formula: C22H30N6O4S
• Molecular Weight: 474.59 g/mol
• Exact Mass: 474.20
• IUPAC Name: N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)-2-[(4-methylphenyl)sulfonylamino]pentanamide
• SMILES: Cc1ccc(S(=O)(=O)NC(CCCN=C(N)N)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)cc1
• InChI: InChI=1S/C22H30N6O4S/c1-15-9-11-17(12-10-15)33(31,32)28-18(8-5-13-26-22(24)25)21(30)27-19(20(23)29)14-16-6-3-2-4-7-16/h2-4,6-7,9-12,18-19,28H,5,8,13-14H2,1H3,(H2,23,29)(H,27,30)(H4,24,25,26)/t18?,19-/m0/s1
• InChIKey: LAUUZFLBNYQTGI-GGYWPGCISA-N
• XLogP: -0.09
• TPSA: 182.76 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.59
LogP ≤ 5	-0.09
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 N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)-2-[(4-methylphenyl)sulfonylamino]pentanamide?

The IUPAC name of N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)-2-[(4-methylphenyl)sulfonylamino]pentanamide (CID 142225285) is N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)-2-[(4-methylphenyl)sulfonylamino]pentanamide.

What is the SMILES notation for N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)-2-[(4-methylphenyl)sulfonylamino]pentanamide?

The canonical SMILES for N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)-2-[(4-methylphenyl)sulfonylamino]pentanamide is Cc1ccc(S(=O)(=O)NC(CCCN=C(N)N)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)cc1.

What is the InChIKey of N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)-2-[(4-methylphenyl)sulfonylamino]pentanamide?

The InChIKey is LAUUZFLBNYQTGI-GGYWPGCISA-N. The full InChI is InChI=1S/C22H30N6O4S/c1-15-9-11-17(12-10-15)33(31,32)28-18(8-5-13-26-22(24)25)21(30)27-19(20(23)29)14-16-6-3-2-4-7-16/h2-4,6-7,9-12,18-19,28H,5,8,13-14H2,1H3,(H2,23,29)(H,27,30)(H4,24,25,26)/t18?,19-/m0/s1.

What are the key properties of N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)-2-[(4-methylphenyl)sulfonylamino]pentanamide?

N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)-2-[(4-methylphenyl)sulfonylamino]pentanamide has a molecular weight of 474.59 g/mol, XLogP of -0.09, 12 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)-2-[(4-methylphenyl)sulfonylamino]pentanamide is sourced from PubChem (CID 142225285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).