[4-[[4-[[[(2S)-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]methyl]piperidine-1-carboximidoyl]amino]-4-oxobutyl] acetate

C28H42N6O7S — CID 173335120

About [4-[[4-[[[(2S)-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]methyl]piperidine-1-carboximidoyl]amino]-4-oxobutyl] acetate

[4-[[4-[[[(2S)-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]methyl]piperidine-1-carboximidoyl]amino]-4-oxobutyl] acetate (PubChem CID 173335120) has the molecular formula C28H42N6O7S and a molecular weight of 606.75 g/mol. Its IUPAC name is [4-[[4-[[[(2S)-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]methyl]piperidine-1-carboximidoyl]amino]-4-oxobutyl] acetate.

Molecular Properties

• Compound Name: [4-[[4-[[[(2S)-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]methyl]piperidine-1-carboximidoyl]amino]-4-oxobutyl] acetate
• PubChem CID: 173335120
• Molecular Formula: C28H42N6O7S
• Molecular Weight: 606.75 g/mol
• Exact Mass: 606.28
• IUPAC Name: [4-[[4-[[[(2S)-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]methyl]piperidine-1-carboximidoyl]amino]-4-oxobutyl] acetate
• SMILES: [H]/N=C(\NC(=O)CCCOC(C)=O)N1CCC(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NS(C)(=O)=O)CC1
• InChI: InChI=1S/C28H42N6O7S/c1-20(35)41-17-7-11-25(36)31-28(29)33-15-12-22(13-16-33)19-30-26(37)24-10-6-14-34(24)27(38)23(32-42(2,39)40)18-21-8-4-3-5-9-21/h3-5,8-9,22-24,32H,6-7,10-19H2,1-2H3,(H,30,37)(H2,29,31,36)/t23-,24+/m1/s1
• InChIKey: LDSAAZGKAKNEGV-RPWUZVMVSA-N
• XLogP: 0.36
• TPSA: 178.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.75
LogP ≤ 5	0.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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 [4-[[4-[[[(2S)-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]methyl]piperidine-1-carboximidoyl]amino]-4-oxobutyl] acetate?

The IUPAC name of [4-[[4-[[[(2S)-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]methyl]piperidine-1-carboximidoyl]amino]-4-oxobutyl] acetate (CID 173335120) is [4-[[4-[[[(2S)-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]methyl]piperidine-1-carboximidoyl]amino]-4-oxobutyl] acetate.

What is the SMILES notation for [4-[[4-[[[(2S)-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]methyl]piperidine-1-carboximidoyl]amino]-4-oxobutyl] acetate?

The canonical SMILES for [4-[[4-[[[(2S)-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]methyl]piperidine-1-carboximidoyl]amino]-4-oxobutyl] acetate is [H]/N=C(\NC(=O)CCCOC(C)=O)N1CCC(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NS(C)(=O)=O)CC1.

What is the InChIKey of [4-[[4-[[[(2S)-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]methyl]piperidine-1-carboximidoyl]amino]-4-oxobutyl] acetate?

The InChIKey is LDSAAZGKAKNEGV-RPWUZVMVSA-N. The full InChI is InChI=1S/C28H42N6O7S/c1-20(35)41-17-7-11-25(36)31-28(29)33-15-12-22(13-16-33)19-30-26(37)24-10-6-14-34(24)27(38)23(32-42(2,39)40)18-21-8-4-3-5-9-21/h3-5,8-9,22-24,32H,6-7,10-19H2,1-2H3,(H,30,37)(H2,29,31,36)/t23-,24+/m1/s1.

What are the key properties of [4-[[4-[[[(2S)-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]methyl]piperidine-1-carboximidoyl]amino]-4-oxobutyl] acetate?

[4-[[4-[[[(2S)-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]methyl]piperidine-1-carboximidoyl]amino]-4-oxobutyl] acetate has a molecular weight of 606.75 g/mol, XLogP of 0.36, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[4-[[[(2S)-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]methyl]piperidine-1-carboximidoyl]amino]-4-oxobutyl] acetate is sourced from PubChem (CID 173335120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).