(2S)-5-(diaminomethylideneamino)-2-[[3-[(2-pyrimidin-5-ylphenyl)sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid

C21H23N7O5S2 — CID 59159617

About (2S)-5-(diaminomethylideneamino)-2-[[3-[(2-pyrimidin-5-ylphenyl)sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid

(2S)-5-(diaminomethylideneamino)-2-[[3-[(2-pyrimidin-5-ylphenyl)sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid (PubChem CID 59159617) has the molecular formula C21H23N7O5S2 and a molecular weight of 517.59 g/mol. Its IUPAC name is (2S)-5-(diaminomethylideneamino)-2-[[3-[(2-pyrimidin-5-ylphenyl)sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid.

Molecular Properties

• Compound Name: (2S)-5-(diaminomethylideneamino)-2-[[3-[(2-pyrimidin-5-ylphenyl)sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid
• PubChem CID: 59159617
• Molecular Formula: C21H23N7O5S2
• Molecular Weight: 517.59 g/mol
• Exact Mass: 517.12
• IUPAC Name: (2S)-5-(diaminomethylideneamino)-2-[[3-[(2-pyrimidin-5-ylphenyl)sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid
• SMILES: NC(N)=NCCC[C@H](NC(=O)c1sccc1NS(=O)(=O)c1ccccc1-c1cncnc1)C(=O)O
• InChI: InChI=1S/C21H23N7O5S2/c22-21(23)26-8-3-5-16(20(30)31)27-19(29)18-15(7-9-34-18)28-35(32,33)17-6-2-1-4-14(17)13-10-24-12-25-11-13/h1-2,4,6-7,9-12,16,28H,3,5,8H2,(H,27,29)(H,30,31)(H4,22,23,26)/t16-/m0/s1
• InChIKey: PIOCJCFIPLBYMU-INIZCTEOSA-N
• XLogP: 1.24
• TPSA: 202.75 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.59
LogP ≤ 5	1.24
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

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)-5-(diaminomethylideneamino)-2-[[3-[(2-pyrimidin-5-ylphenyl)sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid?

The IUPAC name of (2S)-5-(diaminomethylideneamino)-2-[[3-[(2-pyrimidin-5-ylphenyl)sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid (CID 59159617) is (2S)-5-(diaminomethylideneamino)-2-[[3-[(2-pyrimidin-5-ylphenyl)sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid.

What is the SMILES notation for (2S)-5-(diaminomethylideneamino)-2-[[3-[(2-pyrimidin-5-ylphenyl)sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid?

The canonical SMILES for (2S)-5-(diaminomethylideneamino)-2-[[3-[(2-pyrimidin-5-ylphenyl)sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid is NC(N)=NCCC[C@H](NC(=O)c1sccc1NS(=O)(=O)c1ccccc1-c1cncnc1)C(=O)O.

What is the InChIKey of (2S)-5-(diaminomethylideneamino)-2-[[3-[(2-pyrimidin-5-ylphenyl)sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid?

The InChIKey is PIOCJCFIPLBYMU-INIZCTEOSA-N. The full InChI is InChI=1S/C21H23N7O5S2/c22-21(23)26-8-3-5-16(20(30)31)27-19(29)18-15(7-9-34-18)28-35(32,33)17-6-2-1-4-14(17)13-10-24-12-25-11-13/h1-2,4,6-7,9-12,16,28H,3,5,8H2,(H,27,29)(H,30,31)(H4,22,23,26)/t16-/m0/s1.

What are the key properties of (2S)-5-(diaminomethylideneamino)-2-[[3-[(2-pyrimidin-5-ylphenyl)sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid?

(2S)-5-(diaminomethylideneamino)-2-[[3-[(2-pyrimidin-5-ylphenyl)sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid has a molecular weight of 517.59 g/mol, XLogP of 1.24, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-(diaminomethylideneamino)-2-[[3-[(2-pyrimidin-5-ylphenyl)sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid is sourced from PubChem (CID 59159617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).