5-[[(2S)-1-amino-6-[3-[3-(4-iminopentylsulfanyl)-2,5-dioxopyrrolidin-1-yl]propanoylamino]-1-oxohexan-2-yl]amino]-N-[2-[2-[2-(tert-butylamino)ethoxy]ethoxy]ethyl]-5-methyl-4-oxohexanamide

C35H63N7O8S — CID 135291933

About 5-[[(2S)-1-amino-6-[3-[3-(4-iminopentylsulfanyl)-2,5-dioxopyrrolidin-1-yl]propanoylamino]-1-oxohexan-2-yl]amino]-N-[2-[2-[2-(tert-butylamino)ethoxy]ethoxy]ethyl]-5-methyl-4-oxohexanamide

5-[[(2S)-1-amino-6-[3-[3-(4-iminopentylsulfanyl)-2,5-dioxopyrrolidin-1-yl]propanoylamino]-1-oxohexan-2-yl]amino]-N-[2-[2-[2-(tert-butylamino)ethoxy]ethoxy]ethyl]-5-methyl-4-oxohexanamide (PubChem CID 135291933) has the molecular formula C35H63N7O8S and a molecular weight of 742.00 g/mol. Its IUPAC name is 5-[[(2S)-1-amino-6-[3-[3-(4-iminopentylsulfanyl)-2,5-dioxopyrrolidin-1-yl]propanoylamino]-1-oxohexan-2-yl]amino]-N-[2-[2-[2-(tert-butylamino)ethoxy]ethoxy]ethyl]-5-methyl-4-oxohexanamide.

Molecular Properties

• Compound Name: 5-[[(2S)-1-amino-6-[3-[3-(4-iminopentylsulfanyl)-2,5-dioxopyrrolidin-1-yl]propanoylamino]-1-oxohexan-2-yl]amino]-N-[2-[2-[2-(tert-butylamino)ethoxy]ethoxy]ethyl]-5-methyl-4-oxohexanamide
• PubChem CID: 135291933
• Molecular Formula: C35H63N7O8S
• Molecular Weight: 742.00 g/mol
• Exact Mass: 741.45
• IUPAC Name: 5-[[(2S)-1-amino-6-[3-[3-(4-iminopentylsulfanyl)-2,5-dioxopyrrolidin-1-yl]propanoylamino]-1-oxohexan-2-yl]amino]-N-[2-[2-[2-(tert-butylamino)ethoxy]ethoxy]ethyl]-5-methyl-4-oxohexanamide
• SMILES: [H]/N=C(\C)CCCSC1CC(=O)N(CCC(=O)NCCCC[C@H](NC(C)(C)C(=O)CCC(=O)NCCOCCOCCNC(C)(C)C)C(N)=O)C1=O
• InChI: InChI=1S/C35H63N7O8S/c1-25(36)10-9-23-51-27-24-31(46)42(33(27)48)18-14-30(45)38-15-8-7-11-26(32(37)47)41-35(5,6)28(43)12-13-29(44)39-16-19-49-21-22-50-20-17-40-34(2,3)4/h26-27,36,40-41H,7-24H2,1-6H3,(H2,37,47)(H,38,45)(H,39,44)/b36-25+/t26-,27?/m0/s1
• InChIKey: OQMGMTJTZYFYGZ-HGAIZJRQSA-N
• XLogP: 1.45
• TPSA: 222.11 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 29
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	742.00
LogP ≤ 5	1.45
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[(2S)-1-amino-6-[3-[3-(4-iminopentylsulfanyl)-2,5-dioxopyrrolidin-1-yl]propanoylamino]-1-oxohexan-2-yl]amino]-N-[2-[2-[2-(tert-butylamino)ethoxy]ethoxy]ethyl]-5-methyl-4-oxohexanamide?

The IUPAC name of 5-[[(2S)-1-amino-6-[3-[3-(4-iminopentylsulfanyl)-2,5-dioxopyrrolidin-1-yl]propanoylamino]-1-oxohexan-2-yl]amino]-N-[2-[2-[2-(tert-butylamino)ethoxy]ethoxy]ethyl]-5-methyl-4-oxohexanamide (CID 135291933) is 5-[[(2S)-1-amino-6-[3-[3-(4-iminopentylsulfanyl)-2,5-dioxopyrrolidin-1-yl]propanoylamino]-1-oxohexan-2-yl]amino]-N-[2-[2-[2-(tert-butylamino)ethoxy]ethoxy]ethyl]-5-methyl-4-oxohexanamide.

What is the SMILES notation for 5-[[(2S)-1-amino-6-[3-[3-(4-iminopentylsulfanyl)-2,5-dioxopyrrolidin-1-yl]propanoylamino]-1-oxohexan-2-yl]amino]-N-[2-[2-[2-(tert-butylamino)ethoxy]ethoxy]ethyl]-5-methyl-4-oxohexanamide?

The canonical SMILES for 5-[[(2S)-1-amino-6-[3-[3-(4-iminopentylsulfanyl)-2,5-dioxopyrrolidin-1-yl]propanoylamino]-1-oxohexan-2-yl]amino]-N-[2-[2-[2-(tert-butylamino)ethoxy]ethoxy]ethyl]-5-methyl-4-oxohexanamide is [H]/N=C(\C)CCCSC1CC(=O)N(CCC(=O)NCCCC[C@H](NC(C)(C)C(=O)CCC(=O)NCCOCCOCCNC(C)(C)C)C(N)=O)C1=O.

What is the InChIKey of 5-[[(2S)-1-amino-6-[3-[3-(4-iminopentylsulfanyl)-2,5-dioxopyrrolidin-1-yl]propanoylamino]-1-oxohexan-2-yl]amino]-N-[2-[2-[2-(tert-butylamino)ethoxy]ethoxy]ethyl]-5-methyl-4-oxohexanamide?

The InChIKey is OQMGMTJTZYFYGZ-HGAIZJRQSA-N. The full InChI is InChI=1S/C35H63N7O8S/c1-25(36)10-9-23-51-27-24-31(46)42(33(27)48)18-14-30(45)38-15-8-7-11-26(32(37)47)41-35(5,6)28(43)12-13-29(44)39-16-19-49-21-22-50-20-17-40-34(2,3)4/h26-27,36,40-41H,7-24H2,1-6H3,(H2,37,47)(H,38,45)(H,39,44)/b36-25+/t26-,27?/m0/s1.

What are the key properties of 5-[[(2S)-1-amino-6-[3-[3-(4-iminopentylsulfanyl)-2,5-dioxopyrrolidin-1-yl]propanoylamino]-1-oxohexan-2-yl]amino]-N-[2-[2-[2-(tert-butylamino)ethoxy]ethoxy]ethyl]-5-methyl-4-oxohexanamide?

5-[[(2S)-1-amino-6-[3-[3-(4-iminopentylsulfanyl)-2,5-dioxopyrrolidin-1-yl]propanoylamino]-1-oxohexan-2-yl]amino]-N-[2-[2-[2-(tert-butylamino)ethoxy]ethoxy]ethyl]-5-methyl-4-oxohexanamide has a molecular weight of 742.00 g/mol, XLogP of 1.45, 29 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(2S)-1-amino-6-[3-[3-(4-iminopentylsulfanyl)-2,5-dioxopyrrolidin-1-yl]propanoylamino]-1-oxohexan-2-yl]amino]-N-[2-[2-[2-(tert-butylamino)ethoxy]ethoxy]ethyl]-5-methyl-4-oxohexanamide is sourced from PubChem (CID 135291933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).