N-[4-amino-1-[[1-[[1-[[6-amino-1-[[amino-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)methyl]amino]-1-oxohexan-2-yl]amino]-2-methyl-3-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-4-(4-butylphenyl)benzamide

C46H71BN8O7 — CID 123702342

About N-[4-amino-1-[[1-[[1-[[6-amino-1-[[amino-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)methyl]amino]-1-oxohexan-2-yl]amino]-2-methyl-3-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-4-(4-butylphenyl)benzamide

N-[4-amino-1-[[1-[[1-[[6-amino-1-[[amino-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)methyl]amino]-1-oxohexan-2-yl]amino]-2-methyl-3-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-4-(4-butylphenyl)benzamide (PubChem CID 123702342) has the molecular formula C46H71BN8O7 and a molecular weight of 858.93 g/mol. Its IUPAC name is N-[4-amino-1-[[1-[[1-[[6-amino-1-[[amino-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)methyl]amino]-1-oxohexan-2-yl]amino]-2-methyl-3-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-4-(4-butylphenyl)benzamide.

Molecular Properties

• Compound Name: N-[4-amino-1-[[1-[[1-[[6-amino-1-[[amino-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)methyl]amino]-1-oxohexan-2-yl]amino]-2-methyl-3-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-4-(4-butylphenyl)benzamide
• PubChem CID: 123702342
• Molecular Formula: C46H71BN8O7
• Molecular Weight: 858.93 g/mol
• Exact Mass: 858.55
• IUPAC Name: N-[4-amino-1-[[1-[[1-[[6-amino-1-[[amino-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)methyl]amino]-1-oxohexan-2-yl]amino]-2-methyl-3-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-4-(4-butylphenyl)benzamide
• SMILES: CCCCc1ccc(-c2ccc(C(=O)NC(CCN)C(=O)NC(CC)C(=O)NC(C)(C=O)CNC(CCCCN)C(=O)NC(N)B3OC4CC5CC(C5(C)C)C4(C)O3)cc2)cc1
• InChI: InChI=1S/C46H71BN8O7/c1-7-9-12-29-14-16-30(17-15-29)31-18-20-32(21-19-31)39(57)53-36(22-24-49)41(59)52-34(8-2)42(60)55-45(5,28-56)27-51-35(13-10-11-23-48)40(58)54-43(50)47-61-38-26-33-25-37(44(33,3)4)46(38,6)62-47/h14-21,28,33-38,43,51H,7-13,22-27,48-50H2,1-6H3,(H,52,59)(H,53,57)(H,54,58)(H,55,60)
• InChIKey: KOBZSFJHQXLFAQ-UHFFFAOYSA-N
• XLogP: 2.87
• TPSA: 242.02 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 24
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	858.93
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 N-[4-amino-1-[[1-[[1-[[6-amino-1-[[amino-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)methyl]amino]-1-oxohexan-2-yl]amino]-2-methyl-3-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-4-(4-butylphenyl)benzamide?

The IUPAC name of N-[4-amino-1-[[1-[[1-[[6-amino-1-[[amino-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)methyl]amino]-1-oxohexan-2-yl]amino]-2-methyl-3-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-4-(4-butylphenyl)benzamide (CID 123702342) is N-[4-amino-1-[[1-[[1-[[6-amino-1-[[amino-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)methyl]amino]-1-oxohexan-2-yl]amino]-2-methyl-3-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-4-(4-butylphenyl)benzamide.

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

The canonical SMILES for N-[4-amino-1-[[1-[[1-[[6-amino-1-[[amino-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)methyl]amino]-1-oxohexan-2-yl]amino]-2-methyl-3-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-4-(4-butylphenyl)benzamide is CCCCc1ccc(-c2ccc(C(=O)NC(CCN)C(=O)NC(CC)C(=O)NC(C)(C=O)CNC(CCCCN)C(=O)NC(N)B3OC4CC5CC(C5(C)C)C4(C)O3)cc2)cc1.

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

The InChIKey is KOBZSFJHQXLFAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H71BN8O7/c1-7-9-12-29-14-16-30(17-15-29)31-18-20-32(21-19-31)39(57)53-36(22-24-49)41(59)52-34(8-2)42(60)55-45(5,28-56)27-51-35(13-10-11-23-48)40(58)54-43(50)47-61-38-26-33-25-37(44(33,3)4)46(38,6)62-47/h14-21,28,33-38,43,51H,7-13,22-27,48-50H2,1-6H3,(H,52,59)(H,53,57)(H,54,58)(H,55,60).

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

N-[4-amino-1-[[1-[[1-[[6-amino-1-[[amino-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)methyl]amino]-1-oxohexan-2-yl]amino]-2-methyl-3-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-4-(4-butylphenyl)benzamide has a molecular weight of 858.93 g/mol, XLogP of 2.87, 24 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-amino-1-[[1-[[1-[[6-amino-1-[[amino-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)methyl]amino]-1-oxohexan-2-yl]amino]-2-methyl-3-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-4-(4-butylphenyl)benzamide is sourced from PubChem (CID 123702342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).