N-[1-[[1-[[1-[[6-amino-1-oxo-1-[1-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethylamino]hexan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-(4-chlorophenyl)benzamide

C43H62BClN6O8 — CID 123841823

About N-[1-[[1-[[1-[[6-amino-1-oxo-1-[1-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethylamino]hexan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-(4-chlorophenyl)benzamide

N-[1-[[1-[[1-[[6-amino-1-oxo-1-[1-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethylamino]hexan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-(4-chlorophenyl)benzamide (PubChem CID 123841823) has the molecular formula C43H62BClN6O8 and a molecular weight of 837.27 g/mol. Its IUPAC name is N-[1-[[1-[[1-[[6-amino-1-oxo-1-[1-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethylamino]hexan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-(4-chlorophenyl)benzamide.

Molecular Properties

• Compound Name: N-[1-[[1-[[1-[[6-amino-1-oxo-1-[1-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethylamino]hexan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-(4-chlorophenyl)benzamide
• PubChem CID: 123841823
• Molecular Formula: C43H62BClN6O8
• Molecular Weight: 837.27 g/mol
• Exact Mass: 836.44
• IUPAC Name: N-[1-[[1-[[1-[[6-amino-1-oxo-1-[1-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethylamino]hexan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-(4-chlorophenyl)benzamide
• SMILES: CC(NC(=O)C(CCCCN)NC(=O)C(C)NC(=O)C(NC(=O)C(NC(=O)c1ccc(-c2ccc(Cl)cc2)cc1)C(C)C)C(C)O)B1OC2CC3CC(C3(C)C)C2(C)O1
• InChI: InChI=1S/C43H62BClN6O8/c1-23(2)35(50-38(54)29-14-12-27(13-15-29)28-16-18-31(45)19-17-28)40(56)51-36(25(4)52)41(57)47-24(3)37(53)49-32(11-9-10-20-46)39(55)48-26(5)44-58-34-22-30-21-33(42(30,6)7)43(34,8)59-44/h12-19,23-26,30,32-36,52H,9-11,20-22,46H2,1-8H3,(H,47,57)(H,48,55)(H,49,53)(H,50,54)(H,51,56)
• InChIKey: KARVRLVZBLWFTC-UHFFFAOYSA-N
• XLogP: 3.52
• TPSA: 210.21 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	837.27
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[[1-[[1-[[6-amino-1-oxo-1-[1-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethylamino]hexan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-(4-chlorophenyl)benzamide?

The IUPAC name of N-[1-[[1-[[1-[[6-amino-1-oxo-1-[1-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethylamino]hexan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-(4-chlorophenyl)benzamide (CID 123841823) is N-[1-[[1-[[1-[[6-amino-1-oxo-1-[1-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethylamino]hexan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-(4-chlorophenyl)benzamide.

What is the SMILES notation for N-[1-[[1-[[1-[[6-amino-1-oxo-1-[1-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethylamino]hexan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-(4-chlorophenyl)benzamide?

The canonical SMILES for N-[1-[[1-[[1-[[6-amino-1-oxo-1-[1-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethylamino]hexan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-(4-chlorophenyl)benzamide is CC(NC(=O)C(CCCCN)NC(=O)C(C)NC(=O)C(NC(=O)C(NC(=O)c1ccc(-c2ccc(Cl)cc2)cc1)C(C)C)C(C)O)B1OC2CC3CC(C3(C)C)C2(C)O1.

What is the InChIKey of N-[1-[[1-[[1-[[6-amino-1-oxo-1-[1-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethylamino]hexan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-(4-chlorophenyl)benzamide?

The InChIKey is KARVRLVZBLWFTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H62BClN6O8/c1-23(2)35(50-38(54)29-14-12-27(13-15-29)28-16-18-31(45)19-17-28)40(56)51-36(25(4)52)41(57)47-24(3)37(53)49-32(11-9-10-20-46)39(55)48-26(5)44-58-34-22-30-21-33(42(30,6)7)43(34,8)59-44/h12-19,23-26,30,32-36,52H,9-11,20-22,46H2,1-8H3,(H,47,57)(H,48,55)(H,49,53)(H,50,54)(H,51,56).

What are the key properties of N-[1-[[1-[[1-[[6-amino-1-oxo-1-[1-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethylamino]hexan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-(4-chlorophenyl)benzamide?

N-[1-[[1-[[1-[[6-amino-1-oxo-1-[1-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethylamino]hexan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-(4-chlorophenyl)benzamide has a molecular weight of 837.27 g/mol, XLogP of 3.52, 18 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[1-[[1-[[6-amino-1-oxo-1-[1-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethylamino]hexan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-(4-chlorophenyl)benzamide is sourced from PubChem (CID 123841823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).