[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-(naphthalen-2-ylsulfonylamino)pentanoyl]amino]-3-phenylpropanoyl]-methylazanium

C26H33N6O4S+ — CID 142225280

About [(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-(naphthalen-2-ylsulfonylamino)pentanoyl]amino]-3-phenylpropanoyl]-methylazanium

[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-(naphthalen-2-ylsulfonylamino)pentanoyl]amino]-3-phenylpropanoyl]-methylazanium (PubChem CID 142225280) has the molecular formula C26H33N6O4S+ and a molecular weight of 525.66 g/mol. Its IUPAC name is [(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-(naphthalen-2-ylsulfonylamino)pentanoyl]amino]-3-phenylpropanoyl]-methylazanium.

Molecular Properties

• Compound Name: [(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-(naphthalen-2-ylsulfonylamino)pentanoyl]amino]-3-phenylpropanoyl]-methylazanium
• PubChem CID: 142225280
• Molecular Formula: C26H33N6O4S+
• Molecular Weight: 525.66 g/mol
• Exact Mass: 525.23
• IUPAC Name: [(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-(naphthalen-2-ylsulfonylamino)pentanoyl]amino]-3-phenylpropanoyl]-methylazanium
• SMILES: C[NH2+]C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)c1ccc2ccccc2c1
• InChI: InChI=1S/C26H32N6O4S/c1-29-24(33)23(16-18-8-3-2-4-9-18)31-25(34)22(12-7-15-30-26(27)28)32-37(35,36)21-14-13-19-10-5-6-11-20(19)17-21/h2-6,8-11,13-14,17,22-23,32H,7,12,15-16H2,1H3,(H,29,33)(H,31,34)(H4,27,28,30)/p+1/t22-,23-/m0/s1
• InChIKey: BRPQBJLOXSPEPX-GOTSBHOMSA-O
• XLogP: -0.01
• TPSA: 173.35 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.66
LogP ≤ 5	-0.01
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)-2-[[(2S)-5-(diaminomethylideneamino)-2-(naphthalen-2-ylsulfonylamino)pentanoyl]amino]-3-phenylpropanoyl]-methylazanium?

The IUPAC name of [(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-(naphthalen-2-ylsulfonylamino)pentanoyl]amino]-3-phenylpropanoyl]-methylazanium (CID 142225280) is [(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-(naphthalen-2-ylsulfonylamino)pentanoyl]amino]-3-phenylpropanoyl]-methylazanium.

What is the SMILES notation for [(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-(naphthalen-2-ylsulfonylamino)pentanoyl]amino]-3-phenylpropanoyl]-methylazanium?

The canonical SMILES for [(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-(naphthalen-2-ylsulfonylamino)pentanoyl]amino]-3-phenylpropanoyl]-methylazanium is C[NH2+]C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)c1ccc2ccccc2c1.

What is the InChIKey of [(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-(naphthalen-2-ylsulfonylamino)pentanoyl]amino]-3-phenylpropanoyl]-methylazanium?

The InChIKey is BRPQBJLOXSPEPX-GOTSBHOMSA-O. The full InChI is InChI=1S/C26H32N6O4S/c1-29-24(33)23(16-18-8-3-2-4-9-18)31-25(34)22(12-7-15-30-26(27)28)32-37(35,36)21-14-13-19-10-5-6-11-20(19)17-21/h2-6,8-11,13-14,17,22-23,32H,7,12,15-16H2,1H3,(H,29,33)(H,31,34)(H4,27,28,30)/p+1/t22-,23-/m0/s1.

What are the key properties of [(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-(naphthalen-2-ylsulfonylamino)pentanoyl]amino]-3-phenylpropanoyl]-methylazanium?

[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-(naphthalen-2-ylsulfonylamino)pentanoyl]amino]-3-phenylpropanoyl]-methylazanium has a molecular weight of 525.66 g/mol, XLogP of -0.01, 12 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-(naphthalen-2-ylsulfonylamino)pentanoyl]amino]-3-phenylpropanoyl]-methylazanium is sourced from PubChem (CID 142225280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).