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

C33H50N6O7S — CID 173335059

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

methyl 3-cyclohexyl-4-[[4-[[[(2S)-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]methyl]piperidine-1-carboximidoyl]amino]-4-oxobutanoate (PubChem CID 173335059) has the molecular formula C33H50N6O7S and a molecular weight of 674.87 g/mol. Its IUPAC name is methyl 3-cyclohexyl-4-[[4-[[[(2S)-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]methyl]piperidine-1-carboximidoyl]amino]-4-oxobutanoate.

Molecular Properties

• Compound Name: methyl 3-cyclohexyl-4-[[4-[[[(2S)-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]methyl]piperidine-1-carboximidoyl]amino]-4-oxobutanoate
• PubChem CID: 173335059
• Molecular Formula: C33H50N6O7S
• Molecular Weight: 674.87 g/mol
• Exact Mass: 674.35
• IUPAC Name: methyl 3-cyclohexyl-4-[[4-[[[(2S)-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]methyl]piperidine-1-carboximidoyl]amino]-4-oxobutanoate
• SMILES: [H]/N=C(\NC(=O)C(CC(=O)OC)C1CCCCC1)N1CCC(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NS(C)(=O)=O)CC1
• InChI: InChI=1S/C33H50N6O7S/c1-46-29(40)21-26(25-12-7-4-8-13-25)30(41)36-33(34)38-18-15-24(16-19-38)22-35-31(42)28-14-9-17-39(28)32(43)27(37-47(2,44)45)20-23-10-5-3-6-11-23/h3,5-6,10-11,24-28,37H,4,7-9,12-22H2,1-2H3,(H,35,42)(H2,34,36,41)/t26?,27-,28+/m1/s1
• InChIKey: NVILJDRVJLKKQE-OEBVTXOESA-N
• XLogP: 1.78
• TPSA: 178.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	674.87
LogP ≤ 5	1.78
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 methyl 3-cyclohexyl-4-[[4-[[[(2S)-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]methyl]piperidine-1-carboximidoyl]amino]-4-oxobutanoate?

The IUPAC name of methyl 3-cyclohexyl-4-[[4-[[[(2S)-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]methyl]piperidine-1-carboximidoyl]amino]-4-oxobutanoate (CID 173335059) is methyl 3-cyclohexyl-4-[[4-[[[(2S)-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]methyl]piperidine-1-carboximidoyl]amino]-4-oxobutanoate.

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

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

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

The InChIKey is NVILJDRVJLKKQE-OEBVTXOESA-N. The full InChI is InChI=1S/C33H50N6O7S/c1-46-29(40)21-26(25-12-7-4-8-13-25)30(41)36-33(34)38-18-15-24(16-19-38)22-35-31(42)28-14-9-17-39(28)32(43)27(37-47(2,44)45)20-23-10-5-3-6-11-23/h3,5-6,10-11,24-28,37H,4,7-9,12-22H2,1-2H3,(H,35,42)(H2,34,36,41)/t26?,27-,28+/m1/s1.

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

methyl 3-cyclohexyl-4-[[4-[[[(2S)-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]methyl]piperidine-1-carboximidoyl]amino]-4-oxobutanoate has a molecular weight of 674.87 g/mol, XLogP of 1.78, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-cyclohexyl-4-[[4-[[[(2S)-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]methyl]piperidine-1-carboximidoyl]amino]-4-oxobutanoate is sourced from PubChem (CID 173335059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).