tert-butyl 3-[(2R)-2-[[(2S)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]propanoyl]amino]-2-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-methoxybenzoate

C34H49BN4O9 — CID 153367920

About tert-butyl 3-[(2R)-2-[[(2S)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]propanoyl]amino]-2-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-methoxybenzoate

tert-butyl 3-[(2R)-2-[[(2S)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]propanoyl]amino]-2-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-methoxybenzoate (PubChem CID 153367920) has the molecular formula C34H49BN4O9 and a molecular weight of 668.60 g/mol. Its IUPAC name is tert-butyl 3-[(2R)-2-[[(2S)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]propanoyl]amino]-2-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-methoxybenzoate.

Molecular Properties

• Compound Name: tert-butyl 3-[(2R)-2-[[(2S)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]propanoyl]amino]-2-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-methoxybenzoate
• PubChem CID: 153367920
• Molecular Formula: C34H49BN4O9
• Molecular Weight: 668.60 g/mol
• Exact Mass: 668.36
• IUPAC Name: tert-butyl 3-[(2R)-2-[[(2S)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]propanoyl]amino]-2-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-methoxybenzoate
• SMILES: CCN1CCN(C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2cccc(C(=O)OC(C)(C)C)c2OC)B2OC3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)C(=O)C1=O
• InChI: InChI=1S/C34H49BN4O9/c1-10-38-14-15-39(29(42)28(38)41)31(44)36-19(2)27(40)37-25(35-47-24-18-21-17-23(33(21,6)7)34(24,8)48-35)16-20-12-11-13-22(26(20)45-9)30(43)46-32(3,4)5/h11-13,19,21,23-25H,10,14-18H2,1-9H3,(H,36,44)(H,37,40)/t19-,21-,23-,24?,25-,34-/m0/s1
• InChIKey: LLZIJWRWJBFPGH-QSHZLHHISA-N
• XLogP: 2.73
• TPSA: 152.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	668.60
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2R)-2-[[(2S)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]propanoyl]amino]-2-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-methoxybenzoate?

The IUPAC name of tert-butyl 3-[(2R)-2-[[(2S)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]propanoyl]amino]-2-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-methoxybenzoate (CID 153367920) is tert-butyl 3-[(2R)-2-[[(2S)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]propanoyl]amino]-2-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-methoxybenzoate.

What is the SMILES notation for tert-butyl 3-[(2R)-2-[[(2S)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]propanoyl]amino]-2-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-methoxybenzoate?

The canonical SMILES for tert-butyl 3-[(2R)-2-[[(2S)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]propanoyl]amino]-2-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-methoxybenzoate is CCN1CCN(C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2cccc(C(=O)OC(C)(C)C)c2OC)B2OC3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)C(=O)C1=O.

What is the InChIKey of tert-butyl 3-[(2R)-2-[[(2S)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]propanoyl]amino]-2-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-methoxybenzoate?

The InChIKey is LLZIJWRWJBFPGH-QSHZLHHISA-N. The full InChI is InChI=1S/C34H49BN4O9/c1-10-38-14-15-39(29(42)28(38)41)31(44)36-19(2)27(40)37-25(35-47-24-18-21-17-23(33(21,6)7)34(24,8)48-35)16-20-12-11-13-22(26(20)45-9)30(43)46-32(3,4)5/h11-13,19,21,23-25H,10,14-18H2,1-9H3,(H,36,44)(H,37,40)/t19-,21-,23-,24?,25-,34-/m0/s1.

What are the key properties of tert-butyl 3-[(2R)-2-[[(2S)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]propanoyl]amino]-2-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-methoxybenzoate?

tert-butyl 3-[(2R)-2-[[(2S)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]propanoyl]amino]-2-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-methoxybenzoate has a molecular weight of 668.60 g/mol, XLogP of 2.73, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[(2R)-2-[[(2S)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]propanoyl]amino]-2-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-methoxybenzoate is sourced from PubChem (CID 153367920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).