[(R)-amino-[[(2S)-4-amino-2-[[(2R)-2-amino-2-[[(2S)-2-[[2-[[(2S)-2-amino-2-[[4-(4-butylphenyl)benzoyl]amino]acetyl]amino]acetyl]-methylamino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]methyl]boronic acid

C33H49BN10O10 — CID 148552012

About [(R)-amino-[[(2S)-4-amino-2-[[(2R)-2-amino-2-[[(2S)-2-[[2-[[(2S)-2-amino-2-[[4-(4-butylphenyl)benzoyl]amino]acetyl]amino]acetyl]-methylamino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]methyl]boronic acid

[(R)-amino-[[(2S)-4-amino-2-[[(2R)-2-amino-2-[[(2S)-2-[[2-[[(2S)-2-amino-2-[[4-(4-butylphenyl)benzoyl]amino]acetyl]amino]acetyl]-methylamino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]methyl]boronic acid (PubChem CID 148552012) has the molecular formula C33H49BN10O10 and a molecular weight of 756.63 g/mol. Its IUPAC name is [(R)-amino-[[(2S)-4-amino-2-[[(2R)-2-amino-2-[[(2S)-2-[[2-[[(2S)-2-amino-2-[[4-(4-butylphenyl)benzoyl]amino]acetyl]amino]acetyl]-methylamino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]methyl]boronic acid.

Molecular Properties

• Compound Name: [(R)-amino-[[(2S)-4-amino-2-[[(2R)-2-amino-2-[[(2S)-2-[[2-[[(2S)-2-amino-2-[[4-(4-butylphenyl)benzoyl]amino]acetyl]amino]acetyl]-methylamino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]methyl]boronic acid
• PubChem CID: 148552012
• Molecular Formula: C33H49BN10O10
• Molecular Weight: 756.63 g/mol
• Exact Mass: 756.37
• IUPAC Name: [(R)-amino-[[(2S)-4-amino-2-[[(2R)-2-amino-2-[[(2S)-2-[[2-[[(2S)-2-amino-2-[[4-(4-butylphenyl)benzoyl]amino]acetyl]amino]acetyl]-methylamino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]methyl]boronic acid
• SMILES: CCCCc1ccc(-c2ccc(C(=O)N[C@H](N)C(=O)NCC(=O)N(C)[C@H](C(=O)N[C@@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](N)B(O)O)C(C)O)cc2)cc1
• InChI: InChI=1S/C33H49BN10O10/c1-4-5-6-18-7-9-19(10-8-18)20-11-13-21(14-12-20)28(48)41-26(36)31(51)39-16-24(47)44(3)25(17(2)45)30(50)42-27(37)32(52)40-22(15-23(35)46)29(49)43-33(38)34(53)54/h7-14,17,22,25-27,33,45,53-54H,4-6,15-16,36-38H2,1-3H3,(H2,35,46)(H,39,51)(H,40,52)(H,41,48)(H,42,50)(H,43,49)/t17?,22-,25-,26-,27+,33+/m0/s1
• InChIKey: MTILKGZSUDCOPT-HTGQMLBZSA-N
• XLogP: -4.79
• TPSA: 347.65 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 13
• Rotatable Bonds: 20
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	756.63
LogP ≤ 5	-4.79
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'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 [(R)-amino-[[(2S)-4-amino-2-[[(2R)-2-amino-2-[[(2S)-2-[[2-[[(2S)-2-amino-2-[[4-(4-butylphenyl)benzoyl]amino]acetyl]amino]acetyl]-methylamino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]methyl]boronic acid?

The IUPAC name of [(R)-amino-[[(2S)-4-amino-2-[[(2R)-2-amino-2-[[(2S)-2-[[2-[[(2S)-2-amino-2-[[4-(4-butylphenyl)benzoyl]amino]acetyl]amino]acetyl]-methylamino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]methyl]boronic acid (CID 148552012) is [(R)-amino-[[(2S)-4-amino-2-[[(2R)-2-amino-2-[[(2S)-2-[[2-[[(2S)-2-amino-2-[[4-(4-butylphenyl)benzoyl]amino]acetyl]amino]acetyl]-methylamino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]methyl]boronic acid.

What is the SMILES notation for [(R)-amino-[[(2S)-4-amino-2-[[(2R)-2-amino-2-[[(2S)-2-[[2-[[(2S)-2-amino-2-[[4-(4-butylphenyl)benzoyl]amino]acetyl]amino]acetyl]-methylamino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]methyl]boronic acid?

The canonical SMILES for [(R)-amino-[[(2S)-4-amino-2-[[(2R)-2-amino-2-[[(2S)-2-[[2-[[(2S)-2-amino-2-[[4-(4-butylphenyl)benzoyl]amino]acetyl]amino]acetyl]-methylamino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]methyl]boronic acid is CCCCc1ccc(-c2ccc(C(=O)N[C@H](N)C(=O)NCC(=O)N(C)[C@H](C(=O)N[C@@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](N)B(O)O)C(C)O)cc2)cc1.

What is the InChIKey of [(R)-amino-[[(2S)-4-amino-2-[[(2R)-2-amino-2-[[(2S)-2-[[2-[[(2S)-2-amino-2-[[4-(4-butylphenyl)benzoyl]amino]acetyl]amino]acetyl]-methylamino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]methyl]boronic acid?

The InChIKey is MTILKGZSUDCOPT-HTGQMLBZSA-N. The full InChI is InChI=1S/C33H49BN10O10/c1-4-5-6-18-7-9-19(10-8-18)20-11-13-21(14-12-20)28(48)41-26(36)31(51)39-16-24(47)44(3)25(17(2)45)30(50)42-27(37)32(52)40-22(15-23(35)46)29(49)43-33(38)34(53)54/h7-14,17,22,25-27,33,45,53-54H,4-6,15-16,36-38H2,1-3H3,(H2,35,46)(H,39,51)(H,40,52)(H,41,48)(H,42,50)(H,43,49)/t17?,22-,25-,26-,27+,33+/m0/s1.

What are the key properties of [(R)-amino-[[(2S)-4-amino-2-[[(2R)-2-amino-2-[[(2S)-2-[[2-[[(2S)-2-amino-2-[[4-(4-butylphenyl)benzoyl]amino]acetyl]amino]acetyl]-methylamino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]methyl]boronic acid?

[(R)-amino-[[(2S)-4-amino-2-[[(2R)-2-amino-2-[[(2S)-2-[[2-[[(2S)-2-amino-2-[[4-(4-butylphenyl)benzoyl]amino]acetyl]amino]acetyl]-methylamino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]methyl]boronic acid has a molecular weight of 756.63 g/mol, XLogP of -4.79, 20 rotatable bonds, 12 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(R)-amino-[[(2S)-4-amino-2-[[(2R)-2-amino-2-[[(2S)-2-[[2-[[(2S)-2-amino-2-[[4-(4-butylphenyl)benzoyl]amino]acetyl]amino]acetyl]-methylamino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]methyl]boronic acid is sourced from PubChem (CID 148552012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).