(2S)-5-(diaminomethylideneamino)-2-[[3-[[3-(2-pyridin-3-ylethyl)phenyl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid

C24H28N6O5S2 — CID 59159537

About (2S)-5-(diaminomethylideneamino)-2-[[3-[[3-(2-pyridin-3-ylethyl)phenyl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid

(2S)-5-(diaminomethylideneamino)-2-[[3-[[3-(2-pyridin-3-ylethyl)phenyl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid (PubChem CID 59159537) has the molecular formula C24H28N6O5S2 and a molecular weight of 544.66 g/mol. Its IUPAC name is (2S)-5-(diaminomethylideneamino)-2-[[3-[[3-(2-pyridin-3-ylethyl)phenyl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid.

Molecular Properties

• Compound Name: (2S)-5-(diaminomethylideneamino)-2-[[3-[[3-(2-pyridin-3-ylethyl)phenyl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid
• PubChem CID: 59159537
• Molecular Formula: C24H28N6O5S2
• Molecular Weight: 544.66 g/mol
• Exact Mass: 544.16
• IUPAC Name: (2S)-5-(diaminomethylideneamino)-2-[[3-[[3-(2-pyridin-3-ylethyl)phenyl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid
• SMILES: NC(N)=NCCC[C@H](NC(=O)c1sccc1NS(=O)(=O)c1cccc(CCc2cccnc2)c1)C(=O)O
• InChI: InChI=1S/C24H28N6O5S2/c25-24(26)28-12-3-7-20(23(32)33)29-22(31)21-19(10-13-36-21)30-37(34,35)18-6-1-4-16(14-18)8-9-17-5-2-11-27-15-17/h1-2,4-6,10-11,13-15,20,30H,3,7-9,12H2,(H,29,31)(H,32,33)(H4,25,26,28)/t20-/m0/s1
• InChIKey: SRMSLTYAMRQKMM-FQEVSTJZSA-N
• XLogP: 1.97
• TPSA: 189.86 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.66
LogP ≤ 5	1.97
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

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-[[3-(2-pyridin-3-ylethyl)phenyl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid?

The IUPAC name of (2S)-5-(diaminomethylideneamino)-2-[[3-[[3-(2-pyridin-3-ylethyl)phenyl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid (CID 59159537) is (2S)-5-(diaminomethylideneamino)-2-[[3-[[3-(2-pyridin-3-ylethyl)phenyl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid.

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

The canonical SMILES for (2S)-5-(diaminomethylideneamino)-2-[[3-[[3-(2-pyridin-3-ylethyl)phenyl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid is NC(N)=NCCC[C@H](NC(=O)c1sccc1NS(=O)(=O)c1cccc(CCc2cccnc2)c1)C(=O)O.

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

The InChIKey is SRMSLTYAMRQKMM-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H28N6O5S2/c25-24(26)28-12-3-7-20(23(32)33)29-22(31)21-19(10-13-36-21)30-37(34,35)18-6-1-4-16(14-18)8-9-17-5-2-11-27-15-17/h1-2,4-6,10-11,13-15,20,30H,3,7-9,12H2,(H,29,31)(H,32,33)(H4,25,26,28)/t20-/m0/s1.

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

(2S)-5-(diaminomethylideneamino)-2-[[3-[[3-(2-pyridin-3-ylethyl)phenyl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid has a molecular weight of 544.66 g/mol, XLogP of 1.97, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-(diaminomethylideneamino)-2-[[3-[[3-(2-pyridin-3-ylethyl)phenyl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid is sourced from PubChem (CID 59159537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).