tert-butyl (4R)-5-[3-[[2-[2-[4-[[(2S)-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]butanoylamino]ethylcarbamoyloxy]acetyl]amino]-4-hydroxyphenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate

C64H106N8O24 — CID 171782445

About tert-butyl (4R)-5-[3-[[2-[2-[4-[[(2S)-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]butanoylamino]ethylcarbamoyloxy]acetyl]amino]-4-hydroxyphenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate

tert-butyl (4R)-5-[3-[[2-[2-[4-[[(2S)-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]butanoylamino]ethylcarbamoyloxy]acetyl]amino]-4-hydroxyphenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (PubChem CID 171782445) has the molecular formula C64H106N8O24 and a molecular weight of 1371.58 g/mol. Its IUPAC name is tert-butyl (4R)-5-[3-[[2-[2-[4-[[(2S)-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]butanoylamino]ethylcarbamoyloxy]acetyl]amino]-4-hydroxyphenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.

Molecular Properties

• Compound Name: tert-butyl (4R)-5-[3-[[2-[2-[4-[[(2S)-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]butanoylamino]ethylcarbamoyloxy]acetyl]amino]-4-hydroxyphenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
• PubChem CID: 171782445
• Molecular Formula: C64H106N8O24
• Molecular Weight: 1371.58 g/mol
• Exact Mass: 1370.73
• IUPAC Name: tert-butyl (4R)-5-[3-[[2-[2-[4-[[(2S)-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]butanoylamino]ethylcarbamoyloxy]acetyl]amino]-4-hydroxyphenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
• SMILES: COCCOCCOCCOCCOCCOCCOCCOCCOCCOCC(=O)NCCCC[C@H](NC(=O)CCCN1C(=O)C=CC1=O)C(=O)NCCCC(=O)NCCNC(=O)OCC(=O)Nc1cc(C[C@@H](CCC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)ccc1O
• InChI: InChI=1S/C64H106N8O24/c1-63(2,3)95-59(80)20-16-49(69-62(83)96-64(4,5)6)44-48-15-17-52(73)51(45-48)71-56(77)47-94-61(82)68-24-23-66-53(74)13-10-22-67-60(81)50(70-54(75)14-11-25-72-57(78)18-19-58(72)79)12-8-9-21-65-55(76)46-93-43-42-92-41-40-91-39-38-90-37-36-89-35-34-88-33-32-87-31-30-86-29-28-85-27-26-84-7/h15,17-19,45,49-50,73H,8-14,16,20-44,46-47H2,1-7H3,(H,65,76)(H,66,74)(H,67,81)(H,68,82)(H,69,83)(H,70,75)(H,71,77)/t49-,50+/m1/s1
• InChIKey: CIGPLMVMTZNDLF-DJBVYZKNSA-N
• XLogP: 1.90
• TPSA: 398.37 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 24
• Rotatable Bonds: 56
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1371.58
LogP ≤ 5	1.90
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-5-[3-[[2-[2-[4-[[(2S)-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]butanoylamino]ethylcarbamoyloxy]acetyl]amino]-4-hydroxyphenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?

The IUPAC name of tert-butyl (4R)-5-[3-[[2-[2-[4-[[(2S)-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]butanoylamino]ethylcarbamoyloxy]acetyl]amino]-4-hydroxyphenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (CID 171782445) is tert-butyl (4R)-5-[3-[[2-[2-[4-[[(2S)-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]butanoylamino]ethylcarbamoyloxy]acetyl]amino]-4-hydroxyphenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.

What is the SMILES notation for tert-butyl (4R)-5-[3-[[2-[2-[4-[[(2S)-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]butanoylamino]ethylcarbamoyloxy]acetyl]amino]-4-hydroxyphenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?

The canonical SMILES for tert-butyl (4R)-5-[3-[[2-[2-[4-[[(2S)-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]butanoylamino]ethylcarbamoyloxy]acetyl]amino]-4-hydroxyphenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is COCCOCCOCCOCCOCCOCCOCCOCCOCCOCC(=O)NCCCC[C@H](NC(=O)CCCN1C(=O)C=CC1=O)C(=O)NCCCC(=O)NCCNC(=O)OCC(=O)Nc1cc(C[C@@H](CCC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)ccc1O.

What is the InChIKey of tert-butyl (4R)-5-[3-[[2-[2-[4-[[(2S)-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]butanoylamino]ethylcarbamoyloxy]acetyl]amino]-4-hydroxyphenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?

The InChIKey is CIGPLMVMTZNDLF-DJBVYZKNSA-N. The full InChI is InChI=1S/C64H106N8O24/c1-63(2,3)95-59(80)20-16-49(69-62(83)96-64(4,5)6)44-48-15-17-52(73)51(45-48)71-56(77)47-94-61(82)68-24-23-66-53(74)13-10-22-67-60(81)50(70-54(75)14-11-25-72-57(78)18-19-58(72)79)12-8-9-21-65-55(76)46-93-43-42-92-41-40-91-39-38-90-37-36-89-35-34-88-33-32-87-31-30-86-29-28-85-27-26-84-7/h15,17-19,45,49-50,73H,8-14,16,20-44,46-47H2,1-7H3,(H,65,76)(H,66,74)(H,67,81)(H,68,82)(H,69,83)(H,70,75)(H,71,77)/t49-,50+/m1/s1.

What are the key properties of tert-butyl (4R)-5-[3-[[2-[2-[4-[[(2S)-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]butanoylamino]ethylcarbamoyloxy]acetyl]amino]-4-hydroxyphenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?

tert-butyl (4R)-5-[3-[[2-[2-[4-[[(2S)-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]butanoylamino]ethylcarbamoyloxy]acetyl]amino]-4-hydroxyphenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate has a molecular weight of 1371.58 g/mol, XLogP of 1.90, 56 rotatable bonds, 8 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4R)-5-[3-[[2-[2-[4-[[(2S)-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]butanoylamino]ethylcarbamoyloxy]acetyl]amino]-4-hydroxyphenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is sourced from PubChem (CID 171782445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).