[6-[[(hexanoylamino)-[4-[[[(2S)-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]methyl]piperidin-1-yl]methylidene]amino]-6-oxohexyl] acetate

C36H56N6O8S — CID 67747858

About [6-[[(hexanoylamino)-[4-[[[(2S)-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]methyl]piperidin-1-yl]methylidene]amino]-6-oxohexyl] acetate

[6-[[(hexanoylamino)-[4-[[[(2S)-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]methyl]piperidin-1-yl]methylidene]amino]-6-oxohexyl] acetate (PubChem CID 67747858) has the molecular formula C36H56N6O8S and a molecular weight of 732.94 g/mol. Its IUPAC name is [6-[[(hexanoylamino)-[4-[[[(2S)-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]methyl]piperidin-1-yl]methylidene]amino]-6-oxohexyl] acetate.

Molecular Properties

• Compound Name: [6-[[(hexanoylamino)-[4-[[[(2S)-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]methyl]piperidin-1-yl]methylidene]amino]-6-oxohexyl] acetate
• PubChem CID: 67747858
• Molecular Formula: C36H56N6O8S
• Molecular Weight: 732.94 g/mol
• Exact Mass: 732.39
• IUPAC Name: [6-[[(hexanoylamino)-[4-[[[(2S)-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]methyl]piperidin-1-yl]methylidene]amino]-6-oxohexyl] acetate
• SMILES: CCCCCC(=O)N/C(=N\C(=O)CCCCCOC(C)=O)N1CCC(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NS(C)(=O)=O)CC1
• InChI: InChI=1S/C36H56N6O8S/c1-4-5-8-17-32(44)38-36(39-33(45)18-11-7-12-24-50-27(2)43)41-22-19-29(20-23-41)26-37-34(46)31-16-13-21-42(31)35(47)30(40-51(3,48)49)25-28-14-9-6-10-15-28/h6,9-10,14-15,29-31,40H,4-5,7-8,11-13,16-26H2,1-3H3,(H,37,46)(H,38,39,44,45)/t30-,31+/m1/s1
• InChIKey: QKDDATFEESQEOK-JSOSNVBQSA-N
• XLogP: 2.67
• TPSA: 183.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	732.94
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	3
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 [6-[[(hexanoylamino)-[4-[[[(2S)-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]methyl]piperidin-1-yl]methylidene]amino]-6-oxohexyl] acetate?

The IUPAC name of [6-[[(hexanoylamino)-[4-[[[(2S)-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]methyl]piperidin-1-yl]methylidene]amino]-6-oxohexyl] acetate (CID 67747858) is [6-[[(hexanoylamino)-[4-[[[(2S)-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]methyl]piperidin-1-yl]methylidene]amino]-6-oxohexyl] acetate.

What is the SMILES notation for [6-[[(hexanoylamino)-[4-[[[(2S)-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]methyl]piperidin-1-yl]methylidene]amino]-6-oxohexyl] acetate?

The canonical SMILES for [6-[[(hexanoylamino)-[4-[[[(2S)-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]methyl]piperidin-1-yl]methylidene]amino]-6-oxohexyl] acetate is CCCCCC(=O)N/C(=N\C(=O)CCCCCOC(C)=O)N1CCC(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NS(C)(=O)=O)CC1.

What is the InChIKey of [6-[[(hexanoylamino)-[4-[[[(2S)-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]methyl]piperidin-1-yl]methylidene]amino]-6-oxohexyl] acetate?

The InChIKey is QKDDATFEESQEOK-JSOSNVBQSA-N. The full InChI is InChI=1S/C36H56N6O8S/c1-4-5-8-17-32(44)38-36(39-33(45)18-11-7-12-24-50-27(2)43)41-22-19-29(20-23-41)26-37-34(46)31-16-13-21-42(31)35(47)30(40-51(3,48)49)25-28-14-9-6-10-15-28/h6,9-10,14-15,29-31,40H,4-5,7-8,11-13,16-26H2,1-3H3,(H,37,46)(H,38,39,44,45)/t30-,31+/m1/s1.

What are the key properties of [6-[[(hexanoylamino)-[4-[[[(2S)-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]methyl]piperidin-1-yl]methylidene]amino]-6-oxohexyl] acetate?

[6-[[(hexanoylamino)-[4-[[[(2S)-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]methyl]piperidin-1-yl]methylidene]amino]-6-oxohexyl] acetate has a molecular weight of 732.94 g/mol, XLogP of 2.67, 18 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[[(hexanoylamino)-[4-[[[(2S)-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]methyl]piperidin-1-yl]methylidene]amino]-6-oxohexyl] acetate is sourced from PubChem (CID 67747858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).