[(2R)-2-[[2-[(4-ethyl-3,5-dioxopiperazine-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

C44H55BN6O11S — CID 175004088

About [(2R)-2-[[2-[(4-ethyl-3,5-dioxopiperazine-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-3,5-dioxopiperazine-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 175004088) has the molecular formula C44H55BN6O11S and a molecular weight of 886.83 g/mol. Its IUPAC name is [(2R)-2-[[2-[(4-ethyl-3,5-dioxopiperazine-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-3,5-dioxopiperazine-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: 175004088
• Molecular Formula: C44H55BN6O11S
• Molecular Weight: 886.83 g/mol
• Exact Mass: 886.37
• IUPAC Name: [(2R)-2-[[2-[(4-ethyl-3,5-dioxopiperazine-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: CCN1C(=O)CN(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/C44H55BN6O11S/c1-9-51-33(52)21-50(22-34(51)53)39(56)47-35(29-24-63-38(46-29)48-40(57)59-23-26-15-11-10-12-16-26)36(54)49-44(41(2,3)4,25-60-37(55)28-17-13-14-18-30(28)58-8)45-61-32-20-27-19-31(42(27,5)6)43(32,7)62-45/h10-18,24,27,31-32,35H,9,19-23,25H2,1-8H3,(H,47,56)(H,49,54)(H,46,48,57)/t27?,31?,32?,35?,43-,44-/m0/s1
• InChIKey: MTNQTNHYYJKQLU-HJQOYMGNSA-N
• XLogP: 5.37
• TPSA: 204.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	886.83
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[[2-[(4-ethyl-3,5-dioxopiperazine-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-3,5-dioxopiperazine-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 175004088) is [(2R)-2-[[2-[(4-ethyl-3,5-dioxopiperazine-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-3,5-dioxopiperazine-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-3,5-dioxopiperazine-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 CCN1C(=O)CN(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-3,5-dioxopiperazine-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 MTNQTNHYYJKQLU-HJQOYMGNSA-N. The full InChI is InChI=1S/C44H55BN6O11S/c1-9-51-33(52)21-50(22-34(51)53)39(56)47-35(29-24-63-38(46-29)48-40(57)59-23-26-15-11-10-12-16-26)36(54)49-44(41(2,3)4,25-60-37(55)28-17-13-14-18-30(28)58-8)45-61-32-20-27-19-31(42(27,5)6)43(32,7)62-45/h10-18,24,27,31-32,35H,9,19-23,25H2,1-8H3,(H,47,56)(H,49,54)(H,46,48,57)/t27?,31?,32?,35?,43-,44-/m0/s1.

What are the key properties of [(2R)-2-[[2-[(4-ethyl-3,5-dioxopiperazine-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-3,5-dioxopiperazine-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 886.83 g/mol, XLogP of 5.37, 13 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[[2-[(4-ethyl-3,5-dioxopiperazine-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 175004088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).