4-tert-butyl-3-[2-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidin-4-yl]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-methoxybenzoic acid

C44H66BN5O11 — CID 175103351

IUPAC4-tert-butyl-3-[2-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidin-4-yl]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-methoxybenzoic acid
SMILESCCN1CCN(C(=O)NC(C(=O)NC(Cc2c(C(C)(C)C)ccc(C(=O)O)c2OC)B2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)C2CCN(CC(=O)OC(C)(C)C)CC2)C(=O)C1=O
InChIInChI=1S/C44H66BN5O11/c1-12-49-19-20-50(38(54)37(49)53)40(57)47-34(25-15-17-48(18-16-25)24-33(51)59-42(5,6)7)36(52)46-32(45-60-31-22-26-21-30(43(26,8)9)44(31,10)61-45)23-28-29(41(2,3)4)14-13-27(39(55)56)35(28)58-11/h13-14,25-26,30-32,34H,12,15-24H2,1-11H3,(H,46,52)(H,47,57)(H,55,56)/t26-,30-,31+,32?,34?,44-/m0/s1
InChIKeyQQEULVZSYJNWDO-BAMCRPCPSA-N
MW851.85 g/mol
LogP3.81
Rot. Bonds12

About 4-tert-butyl-3-[2-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidin-4-yl]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-methoxybenzoic acid

4-tert-butyl-3-[2-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidin-4-yl]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-methoxybenzoic acid (PubChem CID 175103351) has the molecular formula C44H66BN5O11 and a molecular weight of 851.85 g/mol. Its IUPAC name is 4-tert-butyl-3-[2-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidin-4-yl]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-methoxybenzoic acid.

Molecular Properties

Compound Name4-tert-butyl-3-[2-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidin-4-yl]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-methoxybenzoic acid
PubChem CID175103351
Molecular FormulaC44H66BN5O11
Molecular Weight851.85 g/mol
Exact Mass851.49
IUPAC Name4-tert-butyl-3-[2-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidin-4-yl]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-methoxybenzoic acid
SMILESCCN1CCN(C(=O)NC(C(=O)NC(Cc2c(C(C)(C)C)ccc(C(=O)O)c2OC)B2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)C2CCN(CC(=O)OC(C)(C)C)CC2)C(=O)C1=O
InChIInChI=1S/C44H66BN5O11/c1-12-49-19-20-50(38(54)37(49)53)40(57)47-34(25-15-17-48(18-16-25)24-33(51)59-42(5,6)7)36(52)46-32(45-60-31-22-26-21-30(43(26,8)9)44(31,10)61-45)23-28-29(41(2,3)4)14-13-27(39(55)56)35(28)58-11/h13-14,25-26,30-32,34H,12,15-24H2,1-11H3,(H,46,52)(H,47,57)(H,55,56)/t26-,30-,31+,32?,34?,44-/m0/s1
InChIKeyQQEULVZSYJNWDO-BAMCRPCPSA-N
XLogP3.81
TPSA193.35 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500851.85
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 4-tert-butyl-3-[2-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidin-4-yl]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-methoxybenzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-3-[2-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidin-4-yl]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-methoxybenzoic acid?
The IUPAC name of 4-tert-butyl-3-[2-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidin-4-yl]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-methoxybenzoic acid (CID 175103351) is 4-tert-butyl-3-[2-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidin-4-yl]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-methoxybenzoic acid.
What is the SMILES notation for 4-tert-butyl-3-[2-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidin-4-yl]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-methoxybenzoic acid?
The canonical SMILES for 4-tert-butyl-3-[2-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidin-4-yl]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-methoxybenzoic acid is CCN1CCN(C(=O)NC(C(=O)NC(Cc2c(C(C)(C)C)ccc(C(=O)O)c2OC)B2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)C2CCN(CC(=O)OC(C)(C)C)CC2)C(=O)C1=O.
What is the InChIKey of 4-tert-butyl-3-[2-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidin-4-yl]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-methoxybenzoic acid?
The InChIKey is QQEULVZSYJNWDO-BAMCRPCPSA-N. The full InChI is InChI=1S/C44H66BN5O11/c1-12-49-19-20-50(38(54)37(49)53)40(57)47-34(25-15-17-48(18-16-25)24-33(51)59-42(5,6)7)36(52)46-32(45-60-31-22-26-21-30(43(26,8)9)44(31,10)61-45)23-28-29(41(2,3)4)14-13-27(39(55)56)35(28)58-11/h13-14,25-26,30-32,34H,12,15-24H2,1-11H3,(H,46,52)(H,47,57)(H,55,56)/t26-,30-,31+,32?,34?,44-/m0/s1.
What are the key properties of 4-tert-butyl-3-[2-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidin-4-yl]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-methoxybenzoic acid?
4-tert-butyl-3-[2-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidin-4-yl]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-methoxybenzoic acid has a molecular weight of 851.85 g/mol, XLogP of 3.81, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-3-[2-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidin-4-yl]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-methoxybenzoic acid is sourced from PubChem (CID 175103351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).