tert-butyl N-[6-[[amino-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)methyl]amino]-5-[2-[[2-[[2-[[4-(4-chlorophenyl)benzoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-(2-methylpropoxy)butanoyl]amino]propanoylamino]-6-oxohexyl]carbamate

C55H84BClN8O12 — CID 123770542

About tert-butyl N-[6-[[amino-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)methyl]amino]-5-[2-[[2-[[2-[[4-(4-chlorophenyl)benzoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-(2-methylpropoxy)butanoyl]amino]propanoylamino]-6-oxohexyl]carbamate

tert-butyl N-[6-[[amino-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)methyl]amino]-5-[2-[[2-[[2-[[4-(4-chlorophenyl)benzoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-(2-methylpropoxy)butanoyl]amino]propanoylamino]-6-oxohexyl]carbamate (PubChem CID 123770542) has the molecular formula C55H84BClN8O12 and a molecular weight of 1095.59 g/mol. Its IUPAC name is tert-butyl N-[6-[[amino-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)methyl]amino]-5-[2-[[2-[[2-[[4-(4-chlorophenyl)benzoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-(2-methylpropoxy)butanoyl]amino]propanoylamino]-6-oxohexyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[6-[[amino-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)methyl]amino]-5-[2-[[2-[[2-[[4-(4-chlorophenyl)benzoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-(2-methylpropoxy)butanoyl]amino]propanoylamino]-6-oxohexyl]carbamate
• PubChem CID: 123770542
• Molecular Formula: C55H84BClN8O12
• Molecular Weight: 1095.59 g/mol
• Exact Mass: 1094.60
• IUPAC Name: tert-butyl N-[6-[[amino-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)methyl]amino]-5-[2-[[2-[[2-[[4-(4-chlorophenyl)benzoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-(2-methylpropoxy)butanoyl]amino]propanoylamino]-6-oxohexyl]carbamate
• SMILES: CC(C)COC(C)C(NC(=O)C(CCNC(=O)OC(C)(C)C)NC(=O)c1ccc(-c2ccc(Cl)cc2)cc1)C(=O)NC(C)C(=O)NC(CCCCNC(=O)OC(C)(C)C)C(=O)NC(N)B1OC2CC3CC(C3(C)C)C2(C)O1
• InChI: InChI=1S/C55H84BClN8O12/c1-31(2)30-73-33(4)43(64-46(68)40(25-27-60-51(72)75-53(8,9)10)63-45(67)36-19-17-34(18-20-36)35-21-23-38(57)24-22-35)48(70)61-32(3)44(66)62-39(16-14-15-26-59-50(71)74-52(5,6)7)47(69)65-49(58)56-76-42-29-37-28-41(54(37,11)12)55(42,13)77-56/h17-24,31-33,37,39-43,49H,14-16,25-30,58H2,1-13H3,(H,59,71)(H,60,72)(H,61,70)(H,62,66)(H,63,67)(H,64,68)(H,65,69)
• InChIKey: BRJNJMIVQYPYHY-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 275.87 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 24
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1095.59
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-[[amino-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)methyl]amino]-5-[2-[[2-[[2-[[4-(4-chlorophenyl)benzoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-(2-methylpropoxy)butanoyl]amino]propanoylamino]-6-oxohexyl]carbamate?

The IUPAC name of tert-butyl N-[6-[[amino-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)methyl]amino]-5-[2-[[2-[[2-[[4-(4-chlorophenyl)benzoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-(2-methylpropoxy)butanoyl]amino]propanoylamino]-6-oxohexyl]carbamate (CID 123770542) is tert-butyl N-[6-[[amino-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)methyl]amino]-5-[2-[[2-[[2-[[4-(4-chlorophenyl)benzoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-(2-methylpropoxy)butanoyl]amino]propanoylamino]-6-oxohexyl]carbamate.

What is the SMILES notation for tert-butyl N-[6-[[amino-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)methyl]amino]-5-[2-[[2-[[2-[[4-(4-chlorophenyl)benzoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-(2-methylpropoxy)butanoyl]amino]propanoylamino]-6-oxohexyl]carbamate?

The canonical SMILES for tert-butyl N-[6-[[amino-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)methyl]amino]-5-[2-[[2-[[2-[[4-(4-chlorophenyl)benzoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-(2-methylpropoxy)butanoyl]amino]propanoylamino]-6-oxohexyl]carbamate is CC(C)COC(C)C(NC(=O)C(CCNC(=O)OC(C)(C)C)NC(=O)c1ccc(-c2ccc(Cl)cc2)cc1)C(=O)NC(C)C(=O)NC(CCCCNC(=O)OC(C)(C)C)C(=O)NC(N)B1OC2CC3CC(C3(C)C)C2(C)O1.

What is the InChIKey of tert-butyl N-[6-[[amino-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)methyl]amino]-5-[2-[[2-[[2-[[4-(4-chlorophenyl)benzoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-(2-methylpropoxy)butanoyl]amino]propanoylamino]-6-oxohexyl]carbamate?

The InChIKey is BRJNJMIVQYPYHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H84BClN8O12/c1-31(2)30-73-33(4)43(64-46(68)40(25-27-60-51(72)75-53(8,9)10)63-45(67)36-19-17-34(18-20-36)35-21-23-38(57)24-22-35)48(70)61-32(3)44(66)62-39(16-14-15-26-59-50(71)74-52(5,6)7)47(69)65-49(58)56-76-42-29-37-28-41(54(37,11)12)55(42,13)77-56/h17-24,31-33,37,39-43,49H,14-16,25-30,58H2,1-13H3,(H,59,71)(H,60,72)(H,61,70)(H,62,66)(H,63,67)(H,64,68)(H,65,69).

What are the key properties of tert-butyl N-[6-[[amino-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)methyl]amino]-5-[2-[[2-[[2-[[4-(4-chlorophenyl)benzoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-(2-methylpropoxy)butanoyl]amino]propanoylamino]-6-oxohexyl]carbamate?

tert-butyl N-[6-[[amino-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)methyl]amino]-5-[2-[[2-[[2-[[4-(4-chlorophenyl)benzoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-(2-methylpropoxy)butanoyl]amino]propanoylamino]-6-oxohexyl]carbamate has a molecular weight of 1095.59 g/mol, XLogP of 5.92, 24 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[6-[[amino-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)methyl]amino]-5-[2-[[2-[[2-[[4-(4-chlorophenyl)benzoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-(2-methylpropoxy)butanoyl]amino]propanoylamino]-6-oxohexyl]carbamate is sourced from PubChem (CID 123770542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).