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

C42H56BN5O11 — CID 156746600

About tert-butyl 3-[(2R)-2-[[2-(3-acetamido-4-methoxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-[(1S,2S,6R,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-[[2-(3-acetamido-4-methoxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-methoxybenzoate (PubChem CID 156746600) has the molecular formula C42H56BN5O11 and a molecular weight of 817.75 g/mol. Its IUPAC name is tert-butyl 3-[(2R)-2-[[2-(3-acetamido-4-methoxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-[(1S,2S,6R,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-[[2-(3-acetamido-4-methoxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-methoxybenzoate
• PubChem CID: 156746600
• Molecular Formula: C42H56BN5O11
• Molecular Weight: 817.75 g/mol
• Exact Mass: 817.41
• IUPAC Name: tert-butyl 3-[(2R)-2-[[2-(3-acetamido-4-methoxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-[(1S,2S,6R,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)NC(C(=O)N[C@@H](Cc2cccc(C(=O)OC(C)(C)C)c2OC)B2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)c2ccc(OC)c(NC(C)=O)c2)C(=O)C1=O
• InChI: InChI=1S/C42H56BN5O11/c1-11-47-17-18-48(37(52)36(47)51)39(54)46-33(24-15-16-29(55-9)28(19-24)44-23(2)49)35(50)45-32(43-58-31-22-26-21-30(41(26,6)7)42(31,8)59-43)20-25-13-12-14-27(34(25)56-10)38(53)57-40(3,4)5/h12-16,19,26,30-33H,11,17-18,20-22H2,1-10H3,(H,44,49)(H,45,50)(H,46,54)/t26-,30-,31+,32-,33?,42-/m0/s1
• InChIKey: DXQBECJIGCIKNR-BCXQSRIISA-N
• XLogP: 4.05
• TPSA: 191.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	817.75
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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-[[2-(3-acetamido-4-methoxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-[(1S,2S,6R,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-[[2-(3-acetamido-4-methoxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-methoxybenzoate (CID 156746600) is tert-butyl 3-[(2R)-2-[[2-(3-acetamido-4-methoxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-[(1S,2S,6R,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-[[2-(3-acetamido-4-methoxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-[(1S,2S,6R,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-[[2-(3-acetamido-4-methoxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-[(1S,2S,6R,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)NC(C(=O)N[C@@H](Cc2cccc(C(=O)OC(C)(C)C)c2OC)B2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)c2ccc(OC)c(NC(C)=O)c2)C(=O)C1=O.

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

The InChIKey is DXQBECJIGCIKNR-BCXQSRIISA-N. The full InChI is InChI=1S/C42H56BN5O11/c1-11-47-17-18-48(37(52)36(47)51)39(54)46-33(24-15-16-29(55-9)28(19-24)44-23(2)49)35(50)45-32(43-58-31-22-26-21-30(41(26,6)7)42(31,8)59-43)20-25-13-12-14-27(34(25)56-10)38(53)57-40(3,4)5/h12-16,19,26,30-33H,11,17-18,20-22H2,1-10H3,(H,44,49)(H,45,50)(H,46,54)/t26-,30-,31+,32-,33?,42-/m0/s1.

What are the key properties of tert-butyl 3-[(2R)-2-[[2-(3-acetamido-4-methoxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-[(1S,2S,6R,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-[[2-(3-acetamido-4-methoxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-[(1S,2S,6R,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 817.75 g/mol, XLogP of 4.05, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[(2R)-2-[[2-(3-acetamido-4-methoxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-[(1S,2S,6R,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 156746600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).