[5-[[4-[[[(2S)-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]methyl]piperidine-1-carboximidoyl]amino]-2,4,4-trimethyl-5-oxopentan-2-yl] cyclohexanecarboxylate

C37H58N6O7S — CID 173335139

About [5-[[4-[[[(2S)-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]methyl]piperidine-1-carboximidoyl]amino]-2,4,4-trimethyl-5-oxopentan-2-yl] cyclohexanecarboxylate

[5-[[4-[[[(2S)-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]methyl]piperidine-1-carboximidoyl]amino]-2,4,4-trimethyl-5-oxopentan-2-yl] cyclohexanecarboxylate (PubChem CID 173335139) has the molecular formula C37H58N6O7S and a molecular weight of 730.97 g/mol. Its IUPAC name is [5-[[4-[[[(2S)-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]methyl]piperidine-1-carboximidoyl]amino]-2,4,4-trimethyl-5-oxopentan-2-yl] cyclohexanecarboxylate.

Molecular Properties

• Compound Name: [5-[[4-[[[(2S)-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]methyl]piperidine-1-carboximidoyl]amino]-2,4,4-trimethyl-5-oxopentan-2-yl] cyclohexanecarboxylate
• PubChem CID: 173335139
• Molecular Formula: C37H58N6O7S
• Molecular Weight: 730.97 g/mol
• Exact Mass: 730.41
• IUPAC Name: [5-[[4-[[[(2S)-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]methyl]piperidine-1-carboximidoyl]amino]-2,4,4-trimethyl-5-oxopentan-2-yl] cyclohexanecarboxylate
• SMILES: [H]/N=C(\NC(=O)C(C)(C)CC(C)(C)OC(=O)C1CCCCC1)N1CCC(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NS(C)(=O)=O)CC1
• InChI: InChI=1S/C37H58N6O7S/c1-36(2,25-37(3,4)50-33(46)28-15-10-7-11-16-28)34(47)40-35(38)42-21-18-27(19-22-42)24-39-31(44)30-17-12-20-43(30)32(45)29(41-51(5,48)49)23-26-13-8-6-9-14-26/h6,8-9,13-14,27-30,41H,7,10-12,15-25H2,1-5H3,(H,39,44)(H2,38,40,47)/t29-,30+/m1/s1
• InChIKey: AAUMIMWBRHEOIA-IHLOFXLRSA-N
• XLogP: 3.34
• TPSA: 178.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	730.97
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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 [5-[[4-[[[(2S)-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]methyl]piperidine-1-carboximidoyl]amino]-2,4,4-trimethyl-5-oxopentan-2-yl] cyclohexanecarboxylate?

The IUPAC name of [5-[[4-[[[(2S)-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]methyl]piperidine-1-carboximidoyl]amino]-2,4,4-trimethyl-5-oxopentan-2-yl] cyclohexanecarboxylate (CID 173335139) is [5-[[4-[[[(2S)-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]methyl]piperidine-1-carboximidoyl]amino]-2,4,4-trimethyl-5-oxopentan-2-yl] cyclohexanecarboxylate.

What is the SMILES notation for [5-[[4-[[[(2S)-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]methyl]piperidine-1-carboximidoyl]amino]-2,4,4-trimethyl-5-oxopentan-2-yl] cyclohexanecarboxylate?

The canonical SMILES for [5-[[4-[[[(2S)-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]methyl]piperidine-1-carboximidoyl]amino]-2,4,4-trimethyl-5-oxopentan-2-yl] cyclohexanecarboxylate is [H]/N=C(\NC(=O)C(C)(C)CC(C)(C)OC(=O)C1CCCCC1)N1CCC(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NS(C)(=O)=O)CC1.

What is the InChIKey of [5-[[4-[[[(2S)-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]methyl]piperidine-1-carboximidoyl]amino]-2,4,4-trimethyl-5-oxopentan-2-yl] cyclohexanecarboxylate?

The InChIKey is AAUMIMWBRHEOIA-IHLOFXLRSA-N. The full InChI is InChI=1S/C37H58N6O7S/c1-36(2,25-37(3,4)50-33(46)28-15-10-7-11-16-28)34(47)40-35(38)42-21-18-27(19-22-42)24-39-31(44)30-17-12-20-43(30)32(45)29(41-51(5,48)49)23-26-13-8-6-9-14-26/h6,8-9,13-14,27-30,41H,7,10-12,15-25H2,1-5H3,(H,39,44)(H2,38,40,47)/t29-,30+/m1/s1.

What are the key properties of [5-[[4-[[[(2S)-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]methyl]piperidine-1-carboximidoyl]amino]-2,4,4-trimethyl-5-oxopentan-2-yl] cyclohexanecarboxylate?

[5-[[4-[[[(2S)-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]methyl]piperidine-1-carboximidoyl]amino]-2,4,4-trimethyl-5-oxopentan-2-yl] cyclohexanecarboxylate has a molecular weight of 730.97 g/mol, XLogP of 3.34, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[[4-[[[(2S)-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]methyl]piperidine-1-carboximidoyl]amino]-2,4,4-trimethyl-5-oxopentan-2-yl] cyclohexanecarboxylate is sourced from PubChem (CID 173335139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).