tert-butyl 3-[(2R)-2-[[2-(3-carbamoyl-1,2,4-triazol-1-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-methoxybenzoate

C29H40BN5O7 — CID 140778407

IUPACtert-butyl 3-[(2R)-2-[[2-(3-carbamoyl-1,2,4-triazol-1-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-methoxybenzoate
SMILESCOc1c(C[C@H](NC(=O)Cn2cnc(C(N)=O)n2)B2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)cccc1C(=O)OC(C)(C)C
InChIInChI=1S/C29H40BN5O7/c1-27(2,3)40-26(38)18-10-8-9-16(23(18)39-7)11-21(33-22(36)14-35-15-32-25(34-35)24(31)37)30-41-20-13-17-12-19(28(17,4)5)29(20,6)42-30/h8-10,15,17,19-21H,11-14H2,1-7H3,(H2,31,37)(H,33,36)/t17-,19-,20+,21-,29-/m0/s1
InChIKeySWQIPYPXGZDJHS-AJLAKWFKSA-N
MW581.48 g/mol
LogP2.34
Rot. Bonds9

About tert-butyl 3-[(2R)-2-[[2-(3-carbamoyl-1,2,4-triazol-1-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-methoxybenzoate

tert-butyl 3-[(2R)-2-[[2-(3-carbamoyl-1,2,4-triazol-1-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-methoxybenzoate (PubChem CID 140778407) has the molecular formula C29H40BN5O7 and a molecular weight of 581.48 g/mol. Its IUPAC name is tert-butyl 3-[(2R)-2-[[2-(3-carbamoyl-1,2,4-triazol-1-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-methoxybenzoate.

Molecular Properties

Compound Nametert-butyl 3-[(2R)-2-[[2-(3-carbamoyl-1,2,4-triazol-1-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-methoxybenzoate
PubChem CID140778407
Molecular FormulaC29H40BN5O7
Molecular Weight581.48 g/mol
Exact Mass581.30
IUPAC Nametert-butyl 3-[(2R)-2-[[2-(3-carbamoyl-1,2,4-triazol-1-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-methoxybenzoate
SMILESCOc1c(C[C@H](NC(=O)Cn2cnc(C(N)=O)n2)B2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)cccc1C(=O)OC(C)(C)C
InChIInChI=1S/C29H40BN5O7/c1-27(2,3)40-26(38)18-10-8-9-16(23(18)39-7)11-21(33-22(36)14-35-15-32-25(34-35)24(31)37)30-41-20-13-17-12-19(28(17,4)5)29(20,6)42-30/h8-10,15,17,19-21H,11-14H2,1-7H3,(H2,31,37)(H,33,36)/t17-,19-,20+,21-,29-/m0/s1
InChIKeySWQIPYPXGZDJHS-AJLAKWFKSA-N
XLogP2.34
TPSA156.89 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.48
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze tert-butyl 3-[(2R)-2-[[2-(3-carbamoyl-1,2,4-triazol-1-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-methoxybenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2R)-2-[[2-(3-carbamoyl-1,2,4-triazol-1-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-methoxybenzoate?
The IUPAC name of tert-butyl 3-[(2R)-2-[[2-(3-carbamoyl-1,2,4-triazol-1-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-methoxybenzoate (CID 140778407) is tert-butyl 3-[(2R)-2-[[2-(3-carbamoyl-1,2,4-triazol-1-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-methoxybenzoate.
What is the SMILES notation for tert-butyl 3-[(2R)-2-[[2-(3-carbamoyl-1,2,4-triazol-1-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-methoxybenzoate?
The canonical SMILES for tert-butyl 3-[(2R)-2-[[2-(3-carbamoyl-1,2,4-triazol-1-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-methoxybenzoate is COc1c(C[C@H](NC(=O)Cn2cnc(C(N)=O)n2)B2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)cccc1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-[(2R)-2-[[2-(3-carbamoyl-1,2,4-triazol-1-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-methoxybenzoate?
The InChIKey is SWQIPYPXGZDJHS-AJLAKWFKSA-N. The full InChI is InChI=1S/C29H40BN5O7/c1-27(2,3)40-26(38)18-10-8-9-16(23(18)39-7)11-21(33-22(36)14-35-15-32-25(34-35)24(31)37)30-41-20-13-17-12-19(28(17,4)5)29(20,6)42-30/h8-10,15,17,19-21H,11-14H2,1-7H3,(H2,31,37)(H,33,36)/t17-,19-,20+,21-,29-/m0/s1.
What are the key properties of tert-butyl 3-[(2R)-2-[[2-(3-carbamoyl-1,2,4-triazol-1-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-methoxybenzoate?
tert-butyl 3-[(2R)-2-[[2-(3-carbamoyl-1,2,4-triazol-1-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-methoxybenzoate has a molecular weight of 581.48 g/mol, XLogP of 2.34, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(2R)-2-[[2-(3-carbamoyl-1,2,4-triazol-1-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-methoxybenzoate is sourced from PubChem (CID 140778407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).