tert-butyl (2R)-2-[[(E)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoyl]amino]-5-[4-(2,5-dioxopyrrol-1-yl)butylamino]-5-oxopentanoate

C46H70N6O10 — CID 155038901

About tert-butyl (2R)-2-[[(E)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoyl]amino]-5-[4-(2,5-dioxopyrrol-1-yl)butylamino]-5-oxopentanoate

tert-butyl (2R)-2-[[(E)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoyl]amino]-5-[4-(2,5-dioxopyrrol-1-yl)butylamino]-5-oxopentanoate (PubChem CID 155038901) has the molecular formula C46H70N6O10 and a molecular weight of 867.10 g/mol. Its IUPAC name is tert-butyl (2R)-2-[[(E)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoyl]amino]-5-[4-(2,5-dioxopyrrol-1-yl)butylamino]-5-oxopentanoate.

Molecular Properties

• Compound Name: tert-butyl (2R)-2-[[(E)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoyl]amino]-5-[4-(2,5-dioxopyrrol-1-yl)butylamino]-5-oxopentanoate
• PubChem CID: 155038901
• Molecular Formula: C46H70N6O10
• Molecular Weight: 867.10 g/mol
• Exact Mass: 866.52
• IUPAC Name: tert-butyl (2R)-2-[[(E)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoyl]amino]-5-[4-(2,5-dioxopyrrol-1-yl)butylamino]-5-oxopentanoate
• SMILES: C/C(=C\CN(C)C(=O)C(NC(=O)[C@@H](N(C)C(=O)OC(C)(C)C)C(C)(C)c1ccccc1)C(C)(C)C)C(=O)N[C@H](CCC(=O)NCCCCN1C(=O)C=CC1=O)C(=O)OC(C)(C)C
• InChI: InChI=1S/C46H70N6O10/c1-30(38(56)48-32(41(59)61-44(5,6)7)22-23-33(53)47-27-18-19-28-52-34(54)24-25-35(52)55)26-29-50(13)40(58)36(43(2,3)4)49-39(57)37(51(14)42(60)62-45(8,9)10)46(11,12)31-20-16-15-17-21-31/h15-17,20-21,24-26,32,36-37H,18-19,22-23,27-29H2,1-14H3,(H,47,53)(H,48,56)(H,49,57)/b30-26+/t32-,36?,37-/m1/s1
• InChIKey: SLQJYVLWOBZKTR-PDHRGRFDSA-N
• XLogP: 4.56
• TPSA: 200.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	867.10
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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)-2-[[(E)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoyl]amino]-5-[4-(2,5-dioxopyrrol-1-yl)butylamino]-5-oxopentanoate?

The IUPAC name of tert-butyl (2R)-2-[[(E)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoyl]amino]-5-[4-(2,5-dioxopyrrol-1-yl)butylamino]-5-oxopentanoate (CID 155038901) is tert-butyl (2R)-2-[[(E)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoyl]amino]-5-[4-(2,5-dioxopyrrol-1-yl)butylamino]-5-oxopentanoate.

What is the SMILES notation for tert-butyl (2R)-2-[[(E)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoyl]amino]-5-[4-(2,5-dioxopyrrol-1-yl)butylamino]-5-oxopentanoate?

The canonical SMILES for tert-butyl (2R)-2-[[(E)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoyl]amino]-5-[4-(2,5-dioxopyrrol-1-yl)butylamino]-5-oxopentanoate is C/C(=C\CN(C)C(=O)C(NC(=O)[C@@H](N(C)C(=O)OC(C)(C)C)C(C)(C)c1ccccc1)C(C)(C)C)C(=O)N[C@H](CCC(=O)NCCCCN1C(=O)C=CC1=O)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (2R)-2-[[(E)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoyl]amino]-5-[4-(2,5-dioxopyrrol-1-yl)butylamino]-5-oxopentanoate?

The InChIKey is SLQJYVLWOBZKTR-PDHRGRFDSA-N. The full InChI is InChI=1S/C46H70N6O10/c1-30(38(56)48-32(41(59)61-44(5,6)7)22-23-33(53)47-27-18-19-28-52-34(54)24-25-35(52)55)26-29-50(13)40(58)36(43(2,3)4)49-39(57)37(51(14)42(60)62-45(8,9)10)46(11,12)31-20-16-15-17-21-31/h15-17,20-21,24-26,32,36-37H,18-19,22-23,27-29H2,1-14H3,(H,47,53)(H,48,56)(H,49,57)/b30-26+/t32-,36?,37-/m1/s1.

What are the key properties of tert-butyl (2R)-2-[[(E)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoyl]amino]-5-[4-(2,5-dioxopyrrol-1-yl)butylamino]-5-oxopentanoate?

tert-butyl (2R)-2-[[(E)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoyl]amino]-5-[4-(2,5-dioxopyrrol-1-yl)butylamino]-5-oxopentanoate has a molecular weight of 867.10 g/mol, XLogP of 4.56, 19 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R)-2-[[(E)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoyl]amino]-5-[4-(2,5-dioxopyrrol-1-yl)butylamino]-5-oxopentanoate is sourced from PubChem (CID 155038901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).