tert-butyl N-[(2R)-1-[[(1R)-3-methyl-1-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-4-morpholin-4-yl-1,4-dioxobutan-2-yl]carbamate

C28H48BN3O7 — CID 175907281

About tert-butyl N-[(2R)-1-[[(1R)-3-methyl-1-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-4-morpholin-4-yl-1,4-dioxobutan-2-yl]carbamate

tert-butyl N-[(2R)-1-[[(1R)-3-methyl-1-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-4-morpholin-4-yl-1,4-dioxobutan-2-yl]carbamate (PubChem CID 175907281) has the molecular formula C28H48BN3O7 and a molecular weight of 549.52 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-[[(1R)-3-methyl-1-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-4-morpholin-4-yl-1,4-dioxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2R)-1-[[(1R)-3-methyl-1-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-4-morpholin-4-yl-1,4-dioxobutan-2-yl]carbamate
• PubChem CID: 175907281
• Molecular Formula: C28H48BN3O7
• Molecular Weight: 549.52 g/mol
• Exact Mass: 549.36
• IUPAC Name: tert-butyl N-[(2R)-1-[[(1R)-3-methyl-1-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-4-morpholin-4-yl-1,4-dioxobutan-2-yl]carbamate
• SMILES: CC(C)C[C@H](NC(=O)[C@@H](CC(=O)N1CCOCC1)NC(=O)OC(C)(C)C)B1O[C@H]2C[C@H]3C[C@H](C3(C)C)[C@@]2(C)O1
• InChI: InChI=1S/C28H48BN3O7/c1-17(2)13-22(29-38-21-15-18-14-20(27(18,6)7)28(21,8)39-29)31-24(34)19(30-25(35)37-26(3,4)5)16-23(33)32-9-11-36-12-10-32/h17-22H,9-16H2,1-8H3,(H,30,35)(H,31,34)/t18-,19-,20-,21+,22+,28-/m1/s1
• InChIKey: WAPKTVDTXHGQDE-NYVBYPIGSA-N
• XLogP: 2.93
• TPSA: 115.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.52
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-[[(1R)-3-methyl-1-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-4-morpholin-4-yl-1,4-dioxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2R)-1-[[(1R)-3-methyl-1-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-4-morpholin-4-yl-1,4-dioxobutan-2-yl]carbamate (CID 175907281) is tert-butyl N-[(2R)-1-[[(1R)-3-methyl-1-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-4-morpholin-4-yl-1,4-dioxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2R)-1-[[(1R)-3-methyl-1-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-4-morpholin-4-yl-1,4-dioxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2R)-1-[[(1R)-3-methyl-1-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-4-morpholin-4-yl-1,4-dioxobutan-2-yl]carbamate is CC(C)C[C@H](NC(=O)[C@@H](CC(=O)N1CCOCC1)NC(=O)OC(C)(C)C)B1O[C@H]2C[C@H]3C[C@H](C3(C)C)[C@@]2(C)O1.

What is the InChIKey of tert-butyl N-[(2R)-1-[[(1R)-3-methyl-1-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-4-morpholin-4-yl-1,4-dioxobutan-2-yl]carbamate?

The InChIKey is WAPKTVDTXHGQDE-NYVBYPIGSA-N. The full InChI is InChI=1S/C28H48BN3O7/c1-17(2)13-22(29-38-21-15-18-14-20(27(18,6)7)28(21,8)39-29)31-24(34)19(30-25(35)37-26(3,4)5)16-23(33)32-9-11-36-12-10-32/h17-22H,9-16H2,1-8H3,(H,30,35)(H,31,34)/t18-,19-,20-,21+,22+,28-/m1/s1.

What are the key properties of tert-butyl N-[(2R)-1-[[(1R)-3-methyl-1-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-4-morpholin-4-yl-1,4-dioxobutan-2-yl]carbamate?

tert-butyl N-[(2R)-1-[[(1R)-3-methyl-1-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-4-morpholin-4-yl-1,4-dioxobutan-2-yl]carbamate has a molecular weight of 549.52 g/mol, XLogP of 2.93, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2R)-1-[[(1R)-3-methyl-1-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-4-morpholin-4-yl-1,4-dioxobutan-2-yl]carbamate is sourced from PubChem (CID 175907281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).