2-[4-[[(2S)-1-[(2S)-3-hydroxy-2-(naphthalen-2-ylsulfonylamino)propanoyl]pyrrolidin-2-yl]methylsulfonyl]butyl]guanidine

C23H33N5O6S2 — CID 70061997

About 2-[4-[[(2S)-1-[(2S)-3-hydroxy-2-(naphthalen-2-ylsulfonylamino)propanoyl]pyrrolidin-2-yl]methylsulfonyl]butyl]guanidine

2-[4-[[(2S)-1-[(2S)-3-hydroxy-2-(naphthalen-2-ylsulfonylamino)propanoyl]pyrrolidin-2-yl]methylsulfonyl]butyl]guanidine (PubChem CID 70061997) has the molecular formula C23H33N5O6S2 and a molecular weight of 539.68 g/mol. Its IUPAC name is 2-[4-[[(2S)-1-[(2S)-3-hydroxy-2-(naphthalen-2-ylsulfonylamino)propanoyl]pyrrolidin-2-yl]methylsulfonyl]butyl]guanidine.

Molecular Properties

• Compound Name: 2-[4-[[(2S)-1-[(2S)-3-hydroxy-2-(naphthalen-2-ylsulfonylamino)propanoyl]pyrrolidin-2-yl]methylsulfonyl]butyl]guanidine
• PubChem CID: 70061997
• Molecular Formula: C23H33N5O6S2
• Molecular Weight: 539.68 g/mol
• Exact Mass: 539.19
• IUPAC Name: 2-[4-[[(2S)-1-[(2S)-3-hydroxy-2-(naphthalen-2-ylsulfonylamino)propanoyl]pyrrolidin-2-yl]methylsulfonyl]butyl]guanidine
• SMILES: NC(N)=NCCCCS(=O)(=O)C[C@@H]1CCCN1C(=O)[C@H](CO)NS(=O)(=O)c1ccc2ccccc2c1
• InChI: InChI=1S/C23H33N5O6S2/c24-23(25)26-11-3-4-13-35(31,32)16-19-8-5-12-28(19)22(30)21(15-29)27-36(33,34)20-10-9-17-6-1-2-7-18(17)14-20/h1-2,6-7,9-10,14,19,21,27,29H,3-5,8,11-13,15-16H2,(H4,24,25,26)/t19-,21-/m0/s1
• InChIKey: OPVHSENWCVAXLH-FPOVZHCZSA-N
• XLogP: -0.06
• TPSA: 185.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.68
LogP ≤ 5	-0.06
H-Bond Donors ≤ 5	4
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 2-[4-[[(2S)-1-[(2S)-3-hydroxy-2-(naphthalen-2-ylsulfonylamino)propanoyl]pyrrolidin-2-yl]methylsulfonyl]butyl]guanidine?

The IUPAC name of 2-[4-[[(2S)-1-[(2S)-3-hydroxy-2-(naphthalen-2-ylsulfonylamino)propanoyl]pyrrolidin-2-yl]methylsulfonyl]butyl]guanidine (CID 70061997) is 2-[4-[[(2S)-1-[(2S)-3-hydroxy-2-(naphthalen-2-ylsulfonylamino)propanoyl]pyrrolidin-2-yl]methylsulfonyl]butyl]guanidine.

What is the SMILES notation for 2-[4-[[(2S)-1-[(2S)-3-hydroxy-2-(naphthalen-2-ylsulfonylamino)propanoyl]pyrrolidin-2-yl]methylsulfonyl]butyl]guanidine?

The canonical SMILES for 2-[4-[[(2S)-1-[(2S)-3-hydroxy-2-(naphthalen-2-ylsulfonylamino)propanoyl]pyrrolidin-2-yl]methylsulfonyl]butyl]guanidine is NC(N)=NCCCCS(=O)(=O)C[C@@H]1CCCN1C(=O)[C@H](CO)NS(=O)(=O)c1ccc2ccccc2c1.

What is the InChIKey of 2-[4-[[(2S)-1-[(2S)-3-hydroxy-2-(naphthalen-2-ylsulfonylamino)propanoyl]pyrrolidin-2-yl]methylsulfonyl]butyl]guanidine?

The InChIKey is OPVHSENWCVAXLH-FPOVZHCZSA-N. The full InChI is InChI=1S/C23H33N5O6S2/c24-23(25)26-11-3-4-13-35(31,32)16-19-8-5-12-28(19)22(30)21(15-29)27-36(33,34)20-10-9-17-6-1-2-7-18(17)14-20/h1-2,6-7,9-10,14,19,21,27,29H,3-5,8,11-13,15-16H2,(H4,24,25,26)/t19-,21-/m0/s1.

What are the key properties of 2-[4-[[(2S)-1-[(2S)-3-hydroxy-2-(naphthalen-2-ylsulfonylamino)propanoyl]pyrrolidin-2-yl]methylsulfonyl]butyl]guanidine?

2-[4-[[(2S)-1-[(2S)-3-hydroxy-2-(naphthalen-2-ylsulfonylamino)propanoyl]pyrrolidin-2-yl]methylsulfonyl]butyl]guanidine has a molecular weight of 539.68 g/mol, XLogP of -0.06, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[(2S)-1-[(2S)-3-hydroxy-2-(naphthalen-2-ylsulfonylamino)propanoyl]pyrrolidin-2-yl]methylsulfonyl]butyl]guanidine is sourced from PubChem (CID 70061997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).