tert-butyl 3-[2-[[2-[4,5-bis(morpholin-4-ylmethyl)triazol-1-yl]acetyl]amino]-2-[(1S,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-methoxybenzoate

C38H57BN6O8 — CID 145273937

About tert-butyl 3-[2-[[2-[4,5-bis(morpholin-4-ylmethyl)triazol-1-yl]acetyl]amino]-2-[(1S,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-methoxybenzoate

tert-butyl 3-[2-[[2-[4,5-bis(morpholin-4-ylmethyl)triazol-1-yl]acetyl]amino]-2-[(1S,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-methoxybenzoate (PubChem CID 145273937) has the molecular formula C38H57BN6O8 and a molecular weight of 736.72 g/mol. Its IUPAC name is tert-butyl 3-[2-[[2-[4,5-bis(morpholin-4-ylmethyl)triazol-1-yl]acetyl]amino]-2-[(1S,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-methoxybenzoate.

Molecular Properties

• Compound Name: tert-butyl 3-[2-[[2-[4,5-bis(morpholin-4-ylmethyl)triazol-1-yl]acetyl]amino]-2-[(1S,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-methoxybenzoate
• PubChem CID: 145273937
• Molecular Formula: C38H57BN6O8
• Molecular Weight: 736.72 g/mol
• Exact Mass: 736.43
• IUPAC Name: tert-butyl 3-[2-[[2-[4,5-bis(morpholin-4-ylmethyl)triazol-1-yl]acetyl]amino]-2-[(1S,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-methoxybenzoate
• SMILES: COc1c(CC(NC(=O)Cn2nnc(CN3CCOCC3)c2CN2CCOCC2)B2O[C@@H]3C[C@H]4C[C@@H](C4(C)C)[C@]3(C)O2)cccc1C(=O)OC(C)(C)C
• InChI: InChI=1S/C38H57BN6O8/c1-36(2,3)51-35(47)27-10-8-9-25(34(27)48-7)19-32(39-52-31-21-26-20-30(37(26,4)5)38(31,6)53-39)40-33(46)24-45-29(23-44-13-17-50-18-14-44)28(41-42-45)22-43-11-15-49-16-12-43/h8-10,26,30-32H,11-24H2,1-7H3,(H,40,46)/t26-,30+,31-,32?,38+/m1/s1
• InChIKey: HNXKXFBZXNSRNC-BNTXLYIYSA-N
• XLogP: 2.90
• TPSA: 138.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.72
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[[2-[4,5-bis(morpholin-4-ylmethyl)triazol-1-yl]acetyl]amino]-2-[(1S,2S,6R,8R)-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-[2-[[2-[4,5-bis(morpholin-4-ylmethyl)triazol-1-yl]acetyl]amino]-2-[(1S,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-methoxybenzoate (CID 145273937) is tert-butyl 3-[2-[[2-[4,5-bis(morpholin-4-ylmethyl)triazol-1-yl]acetyl]amino]-2-[(1S,2S,6R,8R)-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-[2-[[2-[4,5-bis(morpholin-4-ylmethyl)triazol-1-yl]acetyl]amino]-2-[(1S,2S,6R,8R)-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-[2-[[2-[4,5-bis(morpholin-4-ylmethyl)triazol-1-yl]acetyl]amino]-2-[(1S,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-methoxybenzoate is COc1c(CC(NC(=O)Cn2nnc(CN3CCOCC3)c2CN2CCOCC2)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-[2-[[2-[4,5-bis(morpholin-4-ylmethyl)triazol-1-yl]acetyl]amino]-2-[(1S,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-methoxybenzoate?

The InChIKey is HNXKXFBZXNSRNC-BNTXLYIYSA-N. The full InChI is InChI=1S/C38H57BN6O8/c1-36(2,3)51-35(47)27-10-8-9-25(34(27)48-7)19-32(39-52-31-21-26-20-30(37(26,4)5)38(31,6)53-39)40-33(46)24-45-29(23-44-13-17-50-18-14-44)28(41-42-45)22-43-11-15-49-16-12-43/h8-10,26,30-32H,11-24H2,1-7H3,(H,40,46)/t26-,30+,31-,32?,38+/m1/s1.

What are the key properties of tert-butyl 3-[2-[[2-[4,5-bis(morpholin-4-ylmethyl)triazol-1-yl]acetyl]amino]-2-[(1S,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-methoxybenzoate?

tert-butyl 3-[2-[[2-[4,5-bis(morpholin-4-ylmethyl)triazol-1-yl]acetyl]amino]-2-[(1S,2S,6R,8R)-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 736.72 g/mol, XLogP of 2.90, 12 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[2-[[2-[4,5-bis(morpholin-4-ylmethyl)triazol-1-yl]acetyl]amino]-2-[(1S,2S,6R,8R)-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 145273937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).