[(2R)-2-[[2-[(4-ethyl-3-oxopiperazine-1-carbonyl)amino]-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]acetyl]amino]-3,3-dimethyl-2-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl] 2-methoxybenzoate

C44H57BN6O10S — CID 175004004

About [(2R)-2-[[2-[(4-ethyl-3-oxopiperazine-1-carbonyl)amino]-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]acetyl]amino]-3,3-dimethyl-2-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl] 2-methoxybenzoate

[(2R)-2-[[2-[(4-ethyl-3-oxopiperazine-1-carbonyl)amino]-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]acetyl]amino]-3,3-dimethyl-2-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl] 2-methoxybenzoate (PubChem CID 175004004) has the molecular formula C44H57BN6O10S and a molecular weight of 872.85 g/mol. Its IUPAC name is [(2R)-2-[[2-[(4-ethyl-3-oxopiperazine-1-carbonyl)amino]-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]acetyl]amino]-3,3-dimethyl-2-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl] 2-methoxybenzoate.

Molecular Properties

• Compound Name: [(2R)-2-[[2-[(4-ethyl-3-oxopiperazine-1-carbonyl)amino]-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]acetyl]amino]-3,3-dimethyl-2-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl] 2-methoxybenzoate
• PubChem CID: 175004004
• Molecular Formula: C44H57BN6O10S
• Molecular Weight: 872.85 g/mol
• Exact Mass: 872.39
• IUPAC Name: [(2R)-2-[[2-[(4-ethyl-3-oxopiperazine-1-carbonyl)amino]-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]acetyl]amino]-3,3-dimethyl-2-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl] 2-methoxybenzoate
• SMILES: CCN1CCN(C(=O)NC(C(=O)N[C@](COC(=O)c2ccccc2OC)(B2OC3CC4CC(C4(C)C)[C@]3(C)O2)C(C)(C)C)c2csc(NC(=O)OCc3ccccc3)n2)CC1=O
• InChI: InChI=1S/C44H57BN6O10S/c1-9-50-19-20-51(23-34(50)52)39(55)47-35(30-25-62-38(46-30)48-40(56)58-24-27-15-11-10-12-16-27)36(53)49-44(41(2,3)4,26-59-37(54)29-17-13-14-18-31(29)57-8)45-60-33-22-28-21-32(42(28,5)6)43(33,7)61-45/h10-18,25,28,32-33,35H,9,19-24,26H2,1-8H3,(H,47,55)(H,49,53)(H,46,48,56)/t28?,32?,33?,35?,43-,44-/m0/s1
• InChIKey: WJYBDXWLAXSVCT-PXIIVBRMSA-N
• XLogP: 5.84
• TPSA: 186.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	872.85
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[[2-[(4-ethyl-3-oxopiperazine-1-carbonyl)amino]-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]acetyl]amino]-3,3-dimethyl-2-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl] 2-methoxybenzoate?

The IUPAC name of [(2R)-2-[[2-[(4-ethyl-3-oxopiperazine-1-carbonyl)amino]-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]acetyl]amino]-3,3-dimethyl-2-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl] 2-methoxybenzoate (CID 175004004) is [(2R)-2-[[2-[(4-ethyl-3-oxopiperazine-1-carbonyl)amino]-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]acetyl]amino]-3,3-dimethyl-2-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl] 2-methoxybenzoate.

What is the SMILES notation for [(2R)-2-[[2-[(4-ethyl-3-oxopiperazine-1-carbonyl)amino]-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]acetyl]amino]-3,3-dimethyl-2-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl] 2-methoxybenzoate?

The canonical SMILES for [(2R)-2-[[2-[(4-ethyl-3-oxopiperazine-1-carbonyl)amino]-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]acetyl]amino]-3,3-dimethyl-2-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl] 2-methoxybenzoate is CCN1CCN(C(=O)NC(C(=O)N[C@](COC(=O)c2ccccc2OC)(B2OC3CC4CC(C4(C)C)[C@]3(C)O2)C(C)(C)C)c2csc(NC(=O)OCc3ccccc3)n2)CC1=O.

What is the InChIKey of [(2R)-2-[[2-[(4-ethyl-3-oxopiperazine-1-carbonyl)amino]-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]acetyl]amino]-3,3-dimethyl-2-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl] 2-methoxybenzoate?

The InChIKey is WJYBDXWLAXSVCT-PXIIVBRMSA-N. The full InChI is InChI=1S/C44H57BN6O10S/c1-9-50-19-20-51(23-34(50)52)39(55)47-35(30-25-62-38(46-30)48-40(56)58-24-27-15-11-10-12-16-27)36(53)49-44(41(2,3)4,26-59-37(54)29-17-13-14-18-31(29)57-8)45-60-33-22-28-21-32(42(28,5)6)43(33,7)61-45/h10-18,25,28,32-33,35H,9,19-24,26H2,1-8H3,(H,47,55)(H,49,53)(H,46,48,56)/t28?,32?,33?,35?,43-,44-/m0/s1.

What are the key properties of [(2R)-2-[[2-[(4-ethyl-3-oxopiperazine-1-carbonyl)amino]-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]acetyl]amino]-3,3-dimethyl-2-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl] 2-methoxybenzoate?

[(2R)-2-[[2-[(4-ethyl-3-oxopiperazine-1-carbonyl)amino]-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]acetyl]amino]-3,3-dimethyl-2-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl] 2-methoxybenzoate has a molecular weight of 872.85 g/mol, XLogP of 5.84, 13 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[[2-[(4-ethyl-3-oxopiperazine-1-carbonyl)amino]-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]acetyl]amino]-3,3-dimethyl-2-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl] 2-methoxybenzoate is sourced from PubChem (CID 175004004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).