3-[[(2S)-1-[(2R)-3-hydroxy-2-(naphthalen-2-ylsulfonylamino)propanoyl]pyrrolidin-2-yl]methylsulfanylmethyl]piperidine-1-carboximidamide

C25H35N5O4S2 — CID 57174420

About 3-[[(2S)-1-[(2R)-3-hydroxy-2-(naphthalen-2-ylsulfonylamino)propanoyl]pyrrolidin-2-yl]methylsulfanylmethyl]piperidine-1-carboximidamide

3-[[(2S)-1-[(2R)-3-hydroxy-2-(naphthalen-2-ylsulfonylamino)propanoyl]pyrrolidin-2-yl]methylsulfanylmethyl]piperidine-1-carboximidamide (PubChem CID 57174420) has the molecular formula C25H35N5O4S2 and a molecular weight of 533.72 g/mol. Its IUPAC name is 3-[[(2S)-1-[(2R)-3-hydroxy-2-(naphthalen-2-ylsulfonylamino)propanoyl]pyrrolidin-2-yl]methylsulfanylmethyl]piperidine-1-carboximidamide.

Molecular Properties

• Compound Name: 3-[[(2S)-1-[(2R)-3-hydroxy-2-(naphthalen-2-ylsulfonylamino)propanoyl]pyrrolidin-2-yl]methylsulfanylmethyl]piperidine-1-carboximidamide
• PubChem CID: 57174420
• Molecular Formula: C25H35N5O4S2
• Molecular Weight: 533.72 g/mol
• Exact Mass: 533.21
• IUPAC Name: 3-[[(2S)-1-[(2R)-3-hydroxy-2-(naphthalen-2-ylsulfonylamino)propanoyl]pyrrolidin-2-yl]methylsulfanylmethyl]piperidine-1-carboximidamide
• SMILES: [H]/N=C(\N)N1CCCC(CSC[C@@H]2CCCN2C(=O)[C@@H](CO)NS(=O)(=O)c2ccc3ccccc3c2)C1
• InChI: InChI=1S/C25H35N5O4S2/c26-25(27)29-11-3-5-18(14-29)16-35-17-21-8-4-12-30(21)24(32)23(15-31)28-36(33,34)22-10-9-19-6-1-2-7-20(19)13-22/h1-2,6-7,9-10,13,18,21,23,28,31H,3-5,8,11-12,14-17H2,(H3,26,27)/t18?,21-,23+/m0/s1
• InChIKey: WBOYCOUKUBZMFY-DNPUCPKASA-N
• XLogP: 1.81
• TPSA: 139.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.72
LogP ≤ 5	1.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-1-[(2R)-3-hydroxy-2-(naphthalen-2-ylsulfonylamino)propanoyl]pyrrolidin-2-yl]methylsulfanylmethyl]piperidine-1-carboximidamide?

The IUPAC name of 3-[[(2S)-1-[(2R)-3-hydroxy-2-(naphthalen-2-ylsulfonylamino)propanoyl]pyrrolidin-2-yl]methylsulfanylmethyl]piperidine-1-carboximidamide (CID 57174420) is 3-[[(2S)-1-[(2R)-3-hydroxy-2-(naphthalen-2-ylsulfonylamino)propanoyl]pyrrolidin-2-yl]methylsulfanylmethyl]piperidine-1-carboximidamide.

What is the SMILES notation for 3-[[(2S)-1-[(2R)-3-hydroxy-2-(naphthalen-2-ylsulfonylamino)propanoyl]pyrrolidin-2-yl]methylsulfanylmethyl]piperidine-1-carboximidamide?

The canonical SMILES for 3-[[(2S)-1-[(2R)-3-hydroxy-2-(naphthalen-2-ylsulfonylamino)propanoyl]pyrrolidin-2-yl]methylsulfanylmethyl]piperidine-1-carboximidamide is [H]/N=C(\N)N1CCCC(CSC[C@@H]2CCCN2C(=O)[C@@H](CO)NS(=O)(=O)c2ccc3ccccc3c2)C1.

What is the InChIKey of 3-[[(2S)-1-[(2R)-3-hydroxy-2-(naphthalen-2-ylsulfonylamino)propanoyl]pyrrolidin-2-yl]methylsulfanylmethyl]piperidine-1-carboximidamide?

The InChIKey is WBOYCOUKUBZMFY-DNPUCPKASA-N. The full InChI is InChI=1S/C25H35N5O4S2/c26-25(27)29-11-3-5-18(14-29)16-35-17-21-8-4-12-30(21)24(32)23(15-31)28-36(33,34)22-10-9-19-6-1-2-7-20(19)13-22/h1-2,6-7,9-10,13,18,21,23,28,31H,3-5,8,11-12,14-17H2,(H3,26,27)/t18?,21-,23+/m0/s1.

What are the key properties of 3-[[(2S)-1-[(2R)-3-hydroxy-2-(naphthalen-2-ylsulfonylamino)propanoyl]pyrrolidin-2-yl]methylsulfanylmethyl]piperidine-1-carboximidamide?

3-[[(2S)-1-[(2R)-3-hydroxy-2-(naphthalen-2-ylsulfonylamino)propanoyl]pyrrolidin-2-yl]methylsulfanylmethyl]piperidine-1-carboximidamide has a molecular weight of 533.72 g/mol, XLogP of 1.81, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2S)-1-[(2R)-3-hydroxy-2-(naphthalen-2-ylsulfonylamino)propanoyl]pyrrolidin-2-yl]methylsulfanylmethyl]piperidine-1-carboximidamide is sourced from PubChem (CID 57174420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).