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

C44H68N6O13 — CID 155606962

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

tert-butyl (4R)-5-[3-[4-[[(2S)-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-6-[[2-(2-methoxyethoxy)acetyl]amino]hexanoyl]amino]butanoylamino]-4-hydroxyphenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (PubChem CID 155606962) has the molecular formula C44H68N6O13 and a molecular weight of 889.06 g/mol. Its IUPAC name is tert-butyl (4R)-5-[3-[4-[[(2S)-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-6-[[2-(2-methoxyethoxy)acetyl]amino]hexanoyl]amino]butanoylamino]-4-hydroxyphenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.

Molecular Properties

• Compound Name: tert-butyl (4R)-5-[3-[4-[[(2S)-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-6-[[2-(2-methoxyethoxy)acetyl]amino]hexanoyl]amino]butanoylamino]-4-hydroxyphenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
• PubChem CID: 155606962
• Molecular Formula: C44H68N6O13
• Molecular Weight: 889.06 g/mol
• Exact Mass: 888.48
• IUPAC Name: tert-butyl (4R)-5-[3-[4-[[(2S)-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-6-[[2-(2-methoxyethoxy)acetyl]amino]hexanoyl]amino]butanoylamino]-4-hydroxyphenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
• SMILES: COCCOCC(=O)NCCCC[C@H](NC(=O)CCCN1C(=O)C=CC1=O)C(=O)NCCCC(=O)Nc1cc(C[C@@H](CC(C)C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)ccc1O
• InChI: InChI=1S/C44H68N6O13/c1-29(41(58)62-43(2,3)4)25-31(47-42(59)63-44(5,6)7)26-30-16-17-34(51)33(27-30)49-35(52)14-11-21-46-40(57)32(13-9-10-20-45-37(54)28-61-24-23-60-8)48-36(53)15-12-22-50-38(55)18-19-39(50)56/h16-19,27,29,31-32,51H,9-15,20-26,28H2,1-8H3,(H,45,54)(H,46,57)(H,47,59)(H,48,53)(H,49,52)/t29?,31-,32+/m1/s1
• InChIKey: XIRSKWYCPDEIAN-ICRVPGRQSA-N
• XLogP: 3.17
• TPSA: 257.10 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 27
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	889.06
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'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-[4-[[(2S)-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-6-[[2-(2-methoxyethoxy)acetyl]amino]hexanoyl]amino]butanoylamino]-4-hydroxyphenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?

The IUPAC name of tert-butyl (4R)-5-[3-[4-[[(2S)-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-6-[[2-(2-methoxyethoxy)acetyl]amino]hexanoyl]amino]butanoylamino]-4-hydroxyphenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (CID 155606962) is tert-butyl (4R)-5-[3-[4-[[(2S)-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-6-[[2-(2-methoxyethoxy)acetyl]amino]hexanoyl]amino]butanoylamino]-4-hydroxyphenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.

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

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

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

The InChIKey is XIRSKWYCPDEIAN-ICRVPGRQSA-N. The full InChI is InChI=1S/C44H68N6O13/c1-29(41(58)62-43(2,3)4)25-31(47-42(59)63-44(5,6)7)26-30-16-17-34(51)33(27-30)49-35(52)14-11-21-46-40(57)32(13-9-10-20-45-37(54)28-61-24-23-60-8)48-36(53)15-12-22-50-38(55)18-19-39(50)56/h16-19,27,29,31-32,51H,9-15,20-26,28H2,1-8H3,(H,45,54)(H,46,57)(H,47,59)(H,48,53)(H,49,52)/t29?,31-,32+/m1/s1.

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

tert-butyl (4R)-5-[3-[4-[[(2S)-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-6-[[2-(2-methoxyethoxy)acetyl]amino]hexanoyl]amino]butanoylamino]-4-hydroxyphenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate has a molecular weight of 889.06 g/mol, XLogP of 3.17, 27 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4R)-5-[3-[4-[[(2S)-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-6-[[2-(2-methoxyethoxy)acetyl]amino]hexanoyl]amino]butanoylamino]-4-hydroxyphenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is sourced from PubChem (CID 155606962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).