2-[2-[[2-[[6-amino-2-[[4-(4-butylphenyl)benzoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]propanoylamino]-N-[1-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]butanediamide

C46H68BN7O9 — CID 123336576

About 2-[2-[[2-[[6-amino-2-[[4-(4-butylphenyl)benzoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]propanoylamino]-N-[1-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]butanediamide

2-[2-[[2-[[6-amino-2-[[4-(4-butylphenyl)benzoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]propanoylamino]-N-[1-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]butanediamide (PubChem CID 123336576) has the molecular formula C46H68BN7O9 and a molecular weight of 873.90 g/mol. Its IUPAC name is 2-[2-[[2-[[6-amino-2-[[4-(4-butylphenyl)benzoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]propanoylamino]-N-[1-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]butanediamide.

Molecular Properties

• Compound Name: 2-[2-[[2-[[6-amino-2-[[4-(4-butylphenyl)benzoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]propanoylamino]-N-[1-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]butanediamide
• PubChem CID: 123336576
• Molecular Formula: C46H68BN7O9
• Molecular Weight: 873.90 g/mol
• Exact Mass: 873.52
• IUPAC Name: 2-[2-[[2-[[6-amino-2-[[4-(4-butylphenyl)benzoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]propanoylamino]-N-[1-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]butanediamide
• SMILES: CCCCc1ccc(-c2ccc(C(=O)NC(CCCCN)C(=O)NC(C(=O)NC(C)C(=O)NC(CC(N)=O)C(=O)NC(C)B3OC4CC5CC(C5(C)C)C4(C)O3)C(C)O)cc2)cc1
• InChI: InChI=1S/C46H68BN7O9/c1-8-9-12-29-14-16-30(17-15-29)31-18-20-32(21-19-31)41(58)52-34(13-10-11-22-48)42(59)54-39(27(3)55)44(61)50-26(2)40(57)53-35(25-38(49)56)43(60)51-28(4)47-62-37-24-33-23-36(45(33,5)6)46(37,7)63-47/h14-21,26-28,33-37,39,55H,8-13,22-25,48H2,1-7H3,(H2,49,56)(H,50,61)(H,51,60)(H,52,58)(H,53,57)(H,54,59)
• InChIKey: IRKXBEOXNJNJCM-UHFFFAOYSA-N
• XLogP: 2.43
• TPSA: 253.30 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 22
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	873.90
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

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 2-[2-[[2-[[6-amino-2-[[4-(4-butylphenyl)benzoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]propanoylamino]-N-[1-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]butanediamide?

The IUPAC name of 2-[2-[[2-[[6-amino-2-[[4-(4-butylphenyl)benzoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]propanoylamino]-N-[1-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]butanediamide (CID 123336576) is 2-[2-[[2-[[6-amino-2-[[4-(4-butylphenyl)benzoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]propanoylamino]-N-[1-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]butanediamide.

What is the SMILES notation for 2-[2-[[2-[[6-amino-2-[[4-(4-butylphenyl)benzoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]propanoylamino]-N-[1-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]butanediamide?

The canonical SMILES for 2-[2-[[2-[[6-amino-2-[[4-(4-butylphenyl)benzoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]propanoylamino]-N-[1-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]butanediamide is CCCCc1ccc(-c2ccc(C(=O)NC(CCCCN)C(=O)NC(C(=O)NC(C)C(=O)NC(CC(N)=O)C(=O)NC(C)B3OC4CC5CC(C5(C)C)C4(C)O3)C(C)O)cc2)cc1.

What is the InChIKey of 2-[2-[[2-[[6-amino-2-[[4-(4-butylphenyl)benzoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]propanoylamino]-N-[1-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]butanediamide?

The InChIKey is IRKXBEOXNJNJCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H68BN7O9/c1-8-9-12-29-14-16-30(17-15-29)31-18-20-32(21-19-31)41(58)52-34(13-10-11-22-48)42(59)54-39(27(3)55)44(61)50-26(2)40(57)53-35(25-38(49)56)43(60)51-28(4)47-62-37-24-33-23-36(45(33,5)6)46(37,7)63-47/h14-21,26-28,33-37,39,55H,8-13,22-25,48H2,1-7H3,(H2,49,56)(H,50,61)(H,51,60)(H,52,58)(H,53,57)(H,54,59).

What are the key properties of 2-[2-[[2-[[6-amino-2-[[4-(4-butylphenyl)benzoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]propanoylamino]-N-[1-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]butanediamide?

2-[2-[[2-[[6-amino-2-[[4-(4-butylphenyl)benzoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]propanoylamino]-N-[1-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]butanediamide has a molecular weight of 873.90 g/mol, XLogP of 2.43, 22 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[2-[[6-amino-2-[[4-(4-butylphenyl)benzoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]propanoylamino]-N-[1-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]butanediamide is sourced from PubChem (CID 123336576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).