[[6-amino-2-[[2-[[2-[[2-[[4-(4-chlorophenyl)benzoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]hexanoyl]amino]methylboronic acid;ethane

C30H44BClN6O8 — CID 144791236

About [[6-amino-2-[[2-[[2-[[2-[[4-(4-chlorophenyl)benzoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]hexanoyl]amino]methylboronic acid;ethane

[[6-amino-2-[[2-[[2-[[2-[[4-(4-chlorophenyl)benzoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]hexanoyl]amino]methylboronic acid;ethane (PubChem CID 144791236) has the molecular formula C30H44BClN6O8 and a molecular weight of 662.98 g/mol. Its IUPAC name is [[6-amino-2-[[2-[[2-[[2-[[4-(4-chlorophenyl)benzoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]hexanoyl]amino]methylboronic acid;ethane.

Molecular Properties

• Compound Name: [[6-amino-2-[[2-[[2-[[2-[[4-(4-chlorophenyl)benzoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]hexanoyl]amino]methylboronic acid;ethane
• PubChem CID: 144791236
• Molecular Formula: C30H44BClN6O8
• Molecular Weight: 662.98 g/mol
• Exact Mass: 662.30
• IUPAC Name: [[6-amino-2-[[2-[[2-[[2-[[4-(4-chlorophenyl)benzoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]hexanoyl]amino]methylboronic acid;ethane
• SMILES: CC.CC(O)C(NC(=O)CNC(=O)c1ccc(-c2ccc(Cl)cc2)cc1)C(=O)NCC(=O)NC(CCCCN)C(=O)NCB(O)O
• InChI: InChI=1S/C28H38BClN6O8.C2H6/c1-17(37)25(28(42)33-14-23(38)35-22(4-2-3-13-31)27(41)34-16-29(43)44)36-24(39)15-32-26(40)20-7-5-18(6-8-20)19-9-11-21(30)12-10-19;1-2/h5-12,17,22,25,37,43-44H,2-4,13-16,31H2,1H3,(H,32,40)(H,33,42)(H,34,41)(H,35,38)(H,36,39);1-2H3
• InChIKey: SXTJVSQHTBDBLZ-UHFFFAOYSA-N
• XLogP: -0.51
• TPSA: 232.21 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.98
LogP ≤ 5	-0.51
H-Bond Donors ≤ 5	9
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 [[6-amino-2-[[2-[[2-[[2-[[4-(4-chlorophenyl)benzoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]hexanoyl]amino]methylboronic acid;ethane?

The IUPAC name of [[6-amino-2-[[2-[[2-[[2-[[4-(4-chlorophenyl)benzoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]hexanoyl]amino]methylboronic acid;ethane (CID 144791236) is [[6-amino-2-[[2-[[2-[[2-[[4-(4-chlorophenyl)benzoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]hexanoyl]amino]methylboronic acid;ethane.

What is the SMILES notation for [[6-amino-2-[[2-[[2-[[2-[[4-(4-chlorophenyl)benzoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]hexanoyl]amino]methylboronic acid;ethane?

The canonical SMILES for [[6-amino-2-[[2-[[2-[[2-[[4-(4-chlorophenyl)benzoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]hexanoyl]amino]methylboronic acid;ethane is CC.CC(O)C(NC(=O)CNC(=O)c1ccc(-c2ccc(Cl)cc2)cc1)C(=O)NCC(=O)NC(CCCCN)C(=O)NCB(O)O.

What is the InChIKey of [[6-amino-2-[[2-[[2-[[2-[[4-(4-chlorophenyl)benzoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]hexanoyl]amino]methylboronic acid;ethane?

The InChIKey is SXTJVSQHTBDBLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38BClN6O8.C2H6/c1-17(37)25(28(42)33-14-23(38)35-22(4-2-3-13-31)27(41)34-16-29(43)44)36-24(39)15-32-26(40)20-7-5-18(6-8-20)19-9-11-21(30)12-10-19;1-2/h5-12,17,22,25,37,43-44H,2-4,13-16,31H2,1H3,(H,32,40)(H,33,42)(H,34,41)(H,35,38)(H,36,39);1-2H3.

What are the key properties of [[6-amino-2-[[2-[[2-[[2-[[4-(4-chlorophenyl)benzoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]hexanoyl]amino]methylboronic acid;ethane?

[[6-amino-2-[[2-[[2-[[2-[[4-(4-chlorophenyl)benzoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]hexanoyl]amino]methylboronic acid;ethane has a molecular weight of 662.98 g/mol, XLogP of -0.51, 17 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [[6-amino-2-[[2-[[2-[[2-[[4-(4-chlorophenyl)benzoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]hexanoyl]amino]methylboronic acid;ethane is sourced from PubChem (CID 144791236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).