tert-butyl 3-[(2R)-2-[[2-amino-2-(2-chloro-3,4-dimethoxyphenyl)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

C34H46BClN2O8 — CID 151959894

IUPACtert-butyl 3-[(2R)-2-[[2-amino-2-(2-chloro-3,4-dimethoxyphenyl)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
SMILESCOc1ccc(C(N)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)c(Cl)c1OC
InChIInChI=1S/C34H46BClN2O8/c1-32(2,3)44-31(40)21-12-10-11-18(28(21)42-8)15-25(35-45-24-17-19-16-23(33(19,4)5)34(24,6)46-35)38-30(39)27(37)20-13-14-22(41-7)29(43-9)26(20)36/h10-14,19,23-25,27H,15-17,37H2,1-9H3,(H,38,39)/t19-,23-,24+,25-,27?,34-/m0/s1
InChIKeyTYKTUGXYMPLGTQ-VEAMQELHSA-N
MW657.01 g/mol
LogP5.32
Rot. Bonds10

About tert-butyl 3-[(2R)-2-[[2-amino-2-(2-chloro-3,4-dimethoxyphenyl)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-amino-2-(2-chloro-3,4-dimethoxyphenyl)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 151959894) has the molecular formula C34H46BClN2O8 and a molecular weight of 657.01 g/mol. Its IUPAC name is tert-butyl 3-[(2R)-2-[[2-amino-2-(2-chloro-3,4-dimethoxyphenyl)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 Nametert-butyl 3-[(2R)-2-[[2-amino-2-(2-chloro-3,4-dimethoxyphenyl)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 CID151959894
Molecular FormulaC34H46BClN2O8
Molecular Weight657.01 g/mol
Exact Mass656.30
IUPAC Nametert-butyl 3-[(2R)-2-[[2-amino-2-(2-chloro-3,4-dimethoxyphenyl)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
SMILESCOc1ccc(C(N)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)c(Cl)c1OC
InChIInChI=1S/C34H46BClN2O8/c1-32(2,3)44-31(40)21-12-10-11-18(28(21)42-8)15-25(35-45-24-17-19-16-23(33(19,4)5)34(24,6)46-35)38-30(39)27(37)20-13-14-22(41-7)29(43-9)26(20)36/h10-14,19,23-25,27H,15-17,37H2,1-9H3,(H,38,39)/t19-,23-,24+,25-,27?,34-/m0/s1
InChIKeyTYKTUGXYMPLGTQ-VEAMQELHSA-N
XLogP5.32
TPSA127.57 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.01
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tert-butyl 3-[(2R)-2-[[2-amino-2-(2-chloro-3,4-dimethoxyphenyl)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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2R)-2-[[2-amino-2-(2-chloro-3,4-dimethoxyphenyl)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-amino-2-(2-chloro-3,4-dimethoxyphenyl)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 151959894) is tert-butyl 3-[(2R)-2-[[2-amino-2-(2-chloro-3,4-dimethoxyphenyl)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-amino-2-(2-chloro-3,4-dimethoxyphenyl)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-amino-2-(2-chloro-3,4-dimethoxyphenyl)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 COc1ccc(C(N)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)c(Cl)c1OC.
What is the InChIKey of tert-butyl 3-[(2R)-2-[[2-amino-2-(2-chloro-3,4-dimethoxyphenyl)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 TYKTUGXYMPLGTQ-VEAMQELHSA-N. The full InChI is InChI=1S/C34H46BClN2O8/c1-32(2,3)44-31(40)21-12-10-11-18(28(21)42-8)15-25(35-45-24-17-19-16-23(33(19,4)5)34(24,6)46-35)38-30(39)27(37)20-13-14-22(41-7)29(43-9)26(20)36/h10-14,19,23-25,27H,15-17,37H2,1-9H3,(H,38,39)/t19-,23-,24+,25-,27?,34-/m0/s1.
What are the key properties of tert-butyl 3-[(2R)-2-[[2-amino-2-(2-chloro-3,4-dimethoxyphenyl)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-amino-2-(2-chloro-3,4-dimethoxyphenyl)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 657.01 g/mol, XLogP of 5.32, 10 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-[[2-amino-2-(2-chloro-3,4-dimethoxyphenyl)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 151959894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).