tert-butyl (4S)-4-[3-[2-[2-[2-[3-[2-[2-[6-[2-[2-[3-[[(5S)-5-[4-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)butanoylamino]-6-oxo-6-[[4-oxo-4-(2-trimethylsilylethoxy)butyl]amino]hexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]-3-oxohexoxy]ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]ethoxy]propanoylamino]-8,8-dimethyl-5-oxononanoate

C71H122N6O23Si — CID 159232337

About tert-butyl (4S)-4-[3-[2-[2-[2-[3-[2-[2-[6-[2-[2-[3-[[(5S)-5-[4-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)butanoylamino]-6-oxo-6-[[4-oxo-4-(2-trimethylsilylethoxy)butyl]amino]hexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]-3-oxohexoxy]ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]ethoxy]propanoylamino]-8,8-dimethyl-5-oxononanoate

tert-butyl (4S)-4-[3-[2-[2-[2-[3-[2-[2-[6-[2-[2-[3-[[(5S)-5-[4-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)butanoylamino]-6-oxo-6-[[4-oxo-4-(2-trimethylsilylethoxy)butyl]amino]hexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]-3-oxohexoxy]ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]ethoxy]propanoylamino]-8,8-dimethyl-5-oxononanoate (PubChem CID 159232337) has the molecular formula C71H122N6O23Si and a molecular weight of 1455.86 g/mol. Its IUPAC name is tert-butyl (4S)-4-[3-[2-[2-[2-[3-[2-[2-[6-[2-[2-[3-[[(5S)-5-[4-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)butanoylamino]-6-oxo-6-[[4-oxo-4-(2-trimethylsilylethoxy)butyl]amino]hexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]-3-oxohexoxy]ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]ethoxy]propanoylamino]-8,8-dimethyl-5-oxononanoate.

Molecular Properties

• Compound Name: tert-butyl (4S)-4-[3-[2-[2-[2-[3-[2-[2-[6-[2-[2-[3-[[(5S)-5-[4-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)butanoylamino]-6-oxo-6-[[4-oxo-4-(2-trimethylsilylethoxy)butyl]amino]hexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]-3-oxohexoxy]ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]ethoxy]propanoylamino]-8,8-dimethyl-5-oxononanoate
• PubChem CID: 159232337
• Molecular Formula: C71H122N6O23Si
• Molecular Weight: 1455.86 g/mol
• Exact Mass: 1454.83
• IUPAC Name: tert-butyl (4S)-4-[3-[2-[2-[2-[3-[2-[2-[6-[2-[2-[3-[[(5S)-5-[4-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)butanoylamino]-6-oxo-6-[[4-oxo-4-(2-trimethylsilylethoxy)butyl]amino]hexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]-3-oxohexoxy]ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]ethoxy]propanoylamino]-8,8-dimethyl-5-oxononanoate
• SMILES: CC(C)(C)CCC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)CCOCCOCCOCCNC(=O)CCOCCOCCOCCC(=O)CCCOCCOCCOCCC(=O)NCCCC[C@H](NC(=O)CCCN1C(=O)C2C3C=CC(O3)C2C1=O)C(=O)NCCCC(=O)OCC[Si](C)(C)C
• InChI: InChI=1S/C71H122N6O23Si/c1-70(2,3)28-23-56(79)54(19-22-64(85)100-71(4,5)6)75-62(83)27-37-93-43-49-97-50-44-94-38-31-73-60(81)26-36-92-42-48-96-46-40-90-34-24-53(78)15-14-33-89-39-45-95-47-41-91-35-25-59(80)72-29-11-10-16-55(67(86)74-30-12-18-63(84)98-51-52-101(7,8)9)76-61(82)17-13-32-77-68(87)65-57-20-21-58(99-57)66(65)69(77)88/h20-21,54-55,57-58,65-66H,10-19,22-52H2,1-9H3,(H,72,80)(H,73,81)(H,74,86)(H,75,83)(H,76,82)/t54-,55-,57?,58?,65?,66?/m0/s1
• InChIKey: IOGUZBAHTUPZCG-JNYJXRCUSA-N
• XLogP: 4.43
• TPSA: 361.92 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 23
• Rotatable Bonds: 62
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1455.86
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-[3-[2-[2-[2-[3-[2-[2-[6-[2-[2-[3-[[(5S)-5-[4-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)butanoylamino]-6-oxo-6-[[4-oxo-4-(2-trimethylsilylethoxy)butyl]amino]hexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]-3-oxohexoxy]ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]ethoxy]propanoylamino]-8,8-dimethyl-5-oxononanoate?

The IUPAC name of tert-butyl (4S)-4-[3-[2-[2-[2-[3-[2-[2-[6-[2-[2-[3-[[(5S)-5-[4-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)butanoylamino]-6-oxo-6-[[4-oxo-4-(2-trimethylsilylethoxy)butyl]amino]hexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]-3-oxohexoxy]ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]ethoxy]propanoylamino]-8,8-dimethyl-5-oxononanoate (CID 159232337) is tert-butyl (4S)-4-[3-[2-[2-[2-[3-[2-[2-[6-[2-[2-[3-[[(5S)-5-[4-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)butanoylamino]-6-oxo-6-[[4-oxo-4-(2-trimethylsilylethoxy)butyl]amino]hexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]-3-oxohexoxy]ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]ethoxy]propanoylamino]-8,8-dimethyl-5-oxononanoate.

What is the SMILES notation for tert-butyl (4S)-4-[3-[2-[2-[2-[3-[2-[2-[6-[2-[2-[3-[[(5S)-5-[4-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)butanoylamino]-6-oxo-6-[[4-oxo-4-(2-trimethylsilylethoxy)butyl]amino]hexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]-3-oxohexoxy]ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]ethoxy]propanoylamino]-8,8-dimethyl-5-oxononanoate?

The canonical SMILES for tert-butyl (4S)-4-[3-[2-[2-[2-[3-[2-[2-[6-[2-[2-[3-[[(5S)-5-[4-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)butanoylamino]-6-oxo-6-[[4-oxo-4-(2-trimethylsilylethoxy)butyl]amino]hexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]-3-oxohexoxy]ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]ethoxy]propanoylamino]-8,8-dimethyl-5-oxononanoate is CC(C)(C)CCC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)CCOCCOCCOCCNC(=O)CCOCCOCCOCCC(=O)CCCOCCOCCOCCC(=O)NCCCC[C@H](NC(=O)CCCN1C(=O)C2C3C=CC(O3)C2C1=O)C(=O)NCCCC(=O)OCC[Si](C)(C)C.

What is the InChIKey of tert-butyl (4S)-4-[3-[2-[2-[2-[3-[2-[2-[6-[2-[2-[3-[[(5S)-5-[4-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)butanoylamino]-6-oxo-6-[[4-oxo-4-(2-trimethylsilylethoxy)butyl]amino]hexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]-3-oxohexoxy]ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]ethoxy]propanoylamino]-8,8-dimethyl-5-oxononanoate?

The InChIKey is IOGUZBAHTUPZCG-JNYJXRCUSA-N. The full InChI is InChI=1S/C71H122N6O23Si/c1-70(2,3)28-23-56(79)54(19-22-64(85)100-71(4,5)6)75-62(83)27-37-93-43-49-97-50-44-94-38-31-73-60(81)26-36-92-42-48-96-46-40-90-34-24-53(78)15-14-33-89-39-45-95-47-41-91-35-25-59(80)72-29-11-10-16-55(67(86)74-30-12-18-63(84)98-51-52-101(7,8)9)76-61(82)17-13-32-77-68(87)65-57-20-21-58(99-57)66(65)69(77)88/h20-21,54-55,57-58,65-66H,10-19,22-52H2,1-9H3,(H,72,80)(H,73,81)(H,74,86)(H,75,83)(H,76,82)/t54-,55-,57?,58?,65?,66?/m0/s1.

What are the key properties of tert-butyl (4S)-4-[3-[2-[2-[2-[3-[2-[2-[6-[2-[2-[3-[[(5S)-5-[4-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)butanoylamino]-6-oxo-6-[[4-oxo-4-(2-trimethylsilylethoxy)butyl]amino]hexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]-3-oxohexoxy]ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]ethoxy]propanoylamino]-8,8-dimethyl-5-oxononanoate?

tert-butyl (4S)-4-[3-[2-[2-[2-[3-[2-[2-[6-[2-[2-[3-[[(5S)-5-[4-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)butanoylamino]-6-oxo-6-[[4-oxo-4-(2-trimethylsilylethoxy)butyl]amino]hexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]-3-oxohexoxy]ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]ethoxy]propanoylamino]-8,8-dimethyl-5-oxononanoate has a molecular weight of 1455.86 g/mol, XLogP of 4.43, 62 rotatable bonds, 5 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4S)-4-[3-[2-[2-[2-[3-[2-[2-[6-[2-[2-[3-[[(5S)-5-[4-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)butanoylamino]-6-oxo-6-[[4-oxo-4-(2-trimethylsilylethoxy)butyl]amino]hexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]-3-oxohexoxy]ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]ethoxy]propanoylamino]-8,8-dimethyl-5-oxononanoate is sourced from PubChem (CID 159232337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).