tert-butyl (2R)-5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-[[(E,4S)-4-[[2-[[(2S)-3-(4-hydroxyphenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-5-oxopentanoate

C42H64N6O9 — CID 167058801

About tert-butyl (2R)-5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-[[(E,4S)-4-[[2-[[(2S)-3-(4-hydroxyphenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-5-oxopentanoate

tert-butyl (2R)-5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-[[(E,4S)-4-[[2-[[(2S)-3-(4-hydroxyphenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-5-oxopentanoate (PubChem CID 167058801) has the molecular formula C42H64N6O9 and a molecular weight of 797.01 g/mol. Its IUPAC name is tert-butyl (2R)-5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-[[(E,4S)-4-[[2-[[(2S)-3-(4-hydroxyphenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-5-oxopentanoate.

Molecular Properties

• Compound Name: tert-butyl (2R)-5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-[[(E,4S)-4-[[2-[[(2S)-3-(4-hydroxyphenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-5-oxopentanoate
• PubChem CID: 167058801
• Molecular Formula: C42H64N6O9
• Molecular Weight: 797.01 g/mol
• Exact Mass: 796.47
• IUPAC Name: tert-butyl (2R)-5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-[[(E,4S)-4-[[2-[[(2S)-3-(4-hydroxyphenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-5-oxopentanoate
• SMILES: CN[C@H](C(=O)NC(C(=O)N(C)[C@H](/C=C(\C)C(=O)N[C@H](CCC(=O)NCCN1C(=O)C=CC1=O)C(=O)OC(C)(C)C)C(C)C)C(C)(C)C)C(C)(C)c1ccc(O)cc1
• InChI: InChI=1S/C42H64N6O9/c1-25(2)30(47(13)38(55)35(40(4,5)6)46-37(54)34(43-12)42(10,11)27-14-16-28(49)17-15-27)24-26(3)36(53)45-29(39(56)57-41(7,8)9)18-19-31(50)44-22-23-48-32(51)20-21-33(48)52/h14-17,20-21,24-25,29-30,34-35,43,49H,18-19,22-23H2,1-13H3,(H,44,50)(H,45,53)(H,46,54)/b26-24+/t29-,30-,34-,35?/m1/s1
• InChIKey: ZLJPBCHZNLSSIQ-SUARNYOUSA-N
• XLogP: 2.87
• TPSA: 203.55 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	797.01
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-[[(E,4S)-4-[[2-[[(2S)-3-(4-hydroxyphenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-5-oxopentanoate?

The IUPAC name of tert-butyl (2R)-5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-[[(E,4S)-4-[[2-[[(2S)-3-(4-hydroxyphenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-5-oxopentanoate (CID 167058801) is tert-butyl (2R)-5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-[[(E,4S)-4-[[2-[[(2S)-3-(4-hydroxyphenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-5-oxopentanoate.

What is the SMILES notation for tert-butyl (2R)-5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-[[(E,4S)-4-[[2-[[(2S)-3-(4-hydroxyphenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-5-oxopentanoate?

The canonical SMILES for tert-butyl (2R)-5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-[[(E,4S)-4-[[2-[[(2S)-3-(4-hydroxyphenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-5-oxopentanoate is CN[C@H](C(=O)NC(C(=O)N(C)[C@H](/C=C(\C)C(=O)N[C@H](CCC(=O)NCCN1C(=O)C=CC1=O)C(=O)OC(C)(C)C)C(C)C)C(C)(C)C)C(C)(C)c1ccc(O)cc1.

What is the InChIKey of tert-butyl (2R)-5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-[[(E,4S)-4-[[2-[[(2S)-3-(4-hydroxyphenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-5-oxopentanoate?

The InChIKey is ZLJPBCHZNLSSIQ-SUARNYOUSA-N. The full InChI is InChI=1S/C42H64N6O9/c1-25(2)30(47(13)38(55)35(40(4,5)6)46-37(54)34(43-12)42(10,11)27-14-16-28(49)17-15-27)24-26(3)36(53)45-29(39(56)57-41(7,8)9)18-19-31(50)44-22-23-48-32(51)20-21-33(48)52/h14-17,20-21,24-25,29-30,34-35,43,49H,18-19,22-23H2,1-13H3,(H,44,50)(H,45,53)(H,46,54)/b26-24+/t29-,30-,34-,35?/m1/s1.

What are the key properties of tert-butyl (2R)-5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-[[(E,4S)-4-[[2-[[(2S)-3-(4-hydroxyphenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-5-oxopentanoate?

tert-butyl (2R)-5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-[[(E,4S)-4-[[2-[[(2S)-3-(4-hydroxyphenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-5-oxopentanoate has a molecular weight of 797.01 g/mol, XLogP of 2.87, 18 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R)-5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-[[(E,4S)-4-[[2-[[(2S)-3-(4-hydroxyphenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-5-oxopentanoate is sourced from PubChem (CID 167058801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).