[4-[[(2S)-2-[[1-[5-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]-6-iodohexanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate

C37H55IN4O7 — CID 177069162

About [4-[[(2S)-2-[[1-[5-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]-6-iodohexanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate

[4-[[(2S)-2-[[1-[5-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]-6-iodohexanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate (PubChem CID 177069162) has the molecular formula C37H55IN4O7 and a molecular weight of 794.77 g/mol. Its IUPAC name is [4-[[(2S)-2-[[1-[5-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]-6-iodohexanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [4-[[(2S)-2-[[1-[5-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]-6-iodohexanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
• PubChem CID: 177069162
• Molecular Formula: C37H55IN4O7
• Molecular Weight: 794.77 g/mol
• Exact Mass: 794.31
• IUPAC Name: [4-[[(2S)-2-[[1-[5-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]-6-iodohexanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
• SMILES: CC(C)(C)C(=O)OCc1ccc(NC(=O)[C@H](CCCCI)NC(=O)C2(C(=O)NCCCCCN3C(=O)CC(C(C)(C)C)C3=O)CCC2)cc1
• InChI: InChI=1S/C37H55IN4O7/c1-35(2,3)27-23-29(43)42(31(27)45)22-11-7-10-21-39-32(46)37(18-12-19-37)33(47)41-28(13-8-9-20-38)30(44)40-26-16-14-25(15-17-26)24-49-34(48)36(4,5)6/h14-17,27-28H,7-13,18-24H2,1-6H3,(H,39,46)(H,40,44)(H,41,47)/t27?,28-/m0/s1
• InChIKey: QMGVULOZBAORJY-CPRJBALCSA-N
• XLogP: 5.68
• TPSA: 150.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	794.77
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-2-[[1-[5-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]-6-iodohexanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate?

The IUPAC name of [4-[[(2S)-2-[[1-[5-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]-6-iodohexanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate (CID 177069162) is [4-[[(2S)-2-[[1-[5-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]-6-iodohexanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate.

What is the SMILES notation for [4-[[(2S)-2-[[1-[5-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]-6-iodohexanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate?

The canonical SMILES for [4-[[(2S)-2-[[1-[5-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]-6-iodohexanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCc1ccc(NC(=O)[C@H](CCCCI)NC(=O)C2(C(=O)NCCCCCN3C(=O)CC(C(C)(C)C)C3=O)CCC2)cc1.

What is the InChIKey of [4-[[(2S)-2-[[1-[5-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]-6-iodohexanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate?

The InChIKey is QMGVULOZBAORJY-CPRJBALCSA-N. The full InChI is InChI=1S/C37H55IN4O7/c1-35(2,3)27-23-29(43)42(31(27)45)22-11-7-10-21-39-32(46)37(18-12-19-37)33(47)41-28(13-8-9-20-38)30(44)40-26-16-14-25(15-17-26)24-49-34(48)36(4,5)6/h14-17,27-28H,7-13,18-24H2,1-6H3,(H,39,46)(H,40,44)(H,41,47)/t27?,28-/m0/s1.

What are the key properties of [4-[[(2S)-2-[[1-[5-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]-6-iodohexanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate?

[4-[[(2S)-2-[[1-[5-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]-6-iodohexanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate has a molecular weight of 794.77 g/mol, XLogP of 5.68, 17 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S)-2-[[1-[5-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]-6-iodohexanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 177069162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).