(2S,4S)-2-[[(2-aminoacetyl)amino]methyl]-4-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-6-(5-methyl-1,3-oxazol-2-yl)-6-oxohexanoic acid;(2S,4S)-4-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-2-[[[2-[[hydroxy(methyl)boranyl]amino]acetyl]amino]methyl]-6-(5-methyl-1,3-oxazol-2-yl)-6-oxohexanoic acid

C53H57BCl2F2N6O11 — CID 159816548

About (2S,4S)-2-[[(2-aminoacetyl)amino]methyl]-4-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-6-(5-methyl-1,3-oxazol-2-yl)-6-oxohexanoic acid;(2S,4S)-4-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-2-[[[2-[[hydroxy(methyl)boranyl]amino]acetyl]amino]methyl]-6-(5-methyl-1,3-oxazol-2-yl)-6-oxohexanoic acid

(2S,4S)-2-[[(2-aminoacetyl)amino]methyl]-4-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-6-(5-methyl-1,3-oxazol-2-yl)-6-oxohexanoic acid;(2S,4S)-4-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-2-[[[2-[[hydroxy(methyl)boranyl]amino]acetyl]amino]methyl]-6-(5-methyl-1,3-oxazol-2-yl)-6-oxohexanoic acid (PubChem CID 159816548) has the molecular formula C53H57BCl2F2N6O11 and a molecular weight of 1073.78 g/mol. Its IUPAC name is (2S,4S)-2-[[(2-aminoacetyl)amino]methyl]-4-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-6-(5-methyl-1,3-oxazol-2-yl)-6-oxohexanoic acid;(2S,4S)-4-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-2-[[[2-[[hydroxy(methyl)boranyl]amino]acetyl]amino]methyl]-6-(5-methyl-1,3-oxazol-2-yl)-6-oxohexanoic acid.

Molecular Properties

• Compound Name: (2S,4S)-2-[[(2-aminoacetyl)amino]methyl]-4-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-6-(5-methyl-1,3-oxazol-2-yl)-6-oxohexanoic acid;(2S,4S)-4-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-2-[[[2-[[hydroxy(methyl)boranyl]amino]acetyl]amino]methyl]-6-(5-methyl-1,3-oxazol-2-yl)-6-oxohexanoic acid
• PubChem CID: 159816548
• Molecular Formula: C53H57BCl2F2N6O11
• Molecular Weight: 1073.78 g/mol
• Exact Mass: 1072.35
• IUPAC Name: (2S,4S)-2-[[(2-aminoacetyl)amino]methyl]-4-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-6-(5-methyl-1,3-oxazol-2-yl)-6-oxohexanoic acid;(2S,4S)-4-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-2-[[[2-[[hydroxy(methyl)boranyl]amino]acetyl]amino]methyl]-6-(5-methyl-1,3-oxazol-2-yl)-6-oxohexanoic acid
• SMILES: CB(O)NCC(=O)NCC(CC(CC(=O)c1ncc(C)o1)Cc1ccc(-c2cc(Cl)ccc2F)cc1)C(=O)O.Cc1cnc(C(=O)C[C@H](Cc2ccc(-c3cc(Cl)ccc3F)cc2)C[C@@H](CNC(=O)CN)C(=O)O)o1
• InChI: InChI=1S/C27H30BClFN3O6.C26H27ClFN3O5/c1-16-13-32-26(39-16)24(34)11-18(10-20(27(36)37)14-31-25(35)15-33-28(2)38)9-17-3-5-19(6-4-17)22-12-21(29)7-8-23(22)30;1-15-13-31-25(36-15)23(32)10-17(9-19(26(34)35)14-30-24(33)12-29)8-16-2-4-18(5-3-16)21-11-20(27)6-7-22(21)28/h3-8,12-13,18,20,33,38H,9-11,14-15H2,1-2H3,(H,31,35)(H,36,37);2-7,11,13,17,19H,8-10,12,14,29H2,1H3,(H,30,33)(H,34,35)/t;17-,19+/m.1/s1
• InChIKey: NLRMVUKZALRCPE-JXHSWSDUSA-N
• XLogP: 7.82
• TPSA: 277.28 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 26
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1073.78
LogP ≤ 5	7.82
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-2-[[(2-aminoacetyl)amino]methyl]-4-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-6-(5-methyl-1,3-oxazol-2-yl)-6-oxohexanoic acid;(2S,4S)-4-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-2-[[[2-[[hydroxy(methyl)boranyl]amino]acetyl]amino]methyl]-6-(5-methyl-1,3-oxazol-2-yl)-6-oxohexanoic acid?

The IUPAC name of (2S,4S)-2-[[(2-aminoacetyl)amino]methyl]-4-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-6-(5-methyl-1,3-oxazol-2-yl)-6-oxohexanoic acid;(2S,4S)-4-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-2-[[[2-[[hydroxy(methyl)boranyl]amino]acetyl]amino]methyl]-6-(5-methyl-1,3-oxazol-2-yl)-6-oxohexanoic acid (CID 159816548) is (2S,4S)-2-[[(2-aminoacetyl)amino]methyl]-4-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-6-(5-methyl-1,3-oxazol-2-yl)-6-oxohexanoic acid;(2S,4S)-4-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-2-[[[2-[[hydroxy(methyl)boranyl]amino]acetyl]amino]methyl]-6-(5-methyl-1,3-oxazol-2-yl)-6-oxohexanoic acid.

What is the SMILES notation for (2S,4S)-2-[[(2-aminoacetyl)amino]methyl]-4-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-6-(5-methyl-1,3-oxazol-2-yl)-6-oxohexanoic acid;(2S,4S)-4-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-2-[[[2-[[hydroxy(methyl)boranyl]amino]acetyl]amino]methyl]-6-(5-methyl-1,3-oxazol-2-yl)-6-oxohexanoic acid?

The canonical SMILES for (2S,4S)-2-[[(2-aminoacetyl)amino]methyl]-4-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-6-(5-methyl-1,3-oxazol-2-yl)-6-oxohexanoic acid;(2S,4S)-4-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-2-[[[2-[[hydroxy(methyl)boranyl]amino]acetyl]amino]methyl]-6-(5-methyl-1,3-oxazol-2-yl)-6-oxohexanoic acid is CB(O)NCC(=O)NCC(CC(CC(=O)c1ncc(C)o1)Cc1ccc(-c2cc(Cl)ccc2F)cc1)C(=O)O.Cc1cnc(C(=O)C[C@H](Cc2ccc(-c3cc(Cl)ccc3F)cc2)C[C@@H](CNC(=O)CN)C(=O)O)o1.

What is the InChIKey of (2S,4S)-2-[[(2-aminoacetyl)amino]methyl]-4-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-6-(5-methyl-1,3-oxazol-2-yl)-6-oxohexanoic acid;(2S,4S)-4-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-2-[[[2-[[hydroxy(methyl)boranyl]amino]acetyl]amino]methyl]-6-(5-methyl-1,3-oxazol-2-yl)-6-oxohexanoic acid?

The InChIKey is NLRMVUKZALRCPE-JXHSWSDUSA-N. The full InChI is InChI=1S/C27H30BClFN3O6.C26H27ClFN3O5/c1-16-13-32-26(39-16)24(34)11-18(10-20(27(36)37)14-31-25(35)15-33-28(2)38)9-17-3-5-19(6-4-17)22-12-21(29)7-8-23(22)30;1-15-13-31-25(36-15)23(32)10-17(9-19(26(34)35)14-30-24(33)12-29)8-16-2-4-18(5-3-16)21-11-20(27)6-7-22(21)28/h3-8,12-13,18,20,33,38H,9-11,14-15H2,1-2H3,(H,31,35)(H,36,37);2-7,11,13,17,19H,8-10,12,14,29H2,1H3,(H,30,33)(H,34,35)/t;17-,19+/m.1/s1.

What are the key properties of (2S,4S)-2-[[(2-aminoacetyl)amino]methyl]-4-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-6-(5-methyl-1,3-oxazol-2-yl)-6-oxohexanoic acid;(2S,4S)-4-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-2-[[[2-[[hydroxy(methyl)boranyl]amino]acetyl]amino]methyl]-6-(5-methyl-1,3-oxazol-2-yl)-6-oxohexanoic acid?

(2S,4S)-2-[[(2-aminoacetyl)amino]methyl]-4-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-6-(5-methyl-1,3-oxazol-2-yl)-6-oxohexanoic acid;(2S,4S)-4-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-2-[[[2-[[hydroxy(methyl)boranyl]amino]acetyl]amino]methyl]-6-(5-methyl-1,3-oxazol-2-yl)-6-oxohexanoic acid has a molecular weight of 1073.78 g/mol, XLogP of 7.82, 26 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-2-[[(2-aminoacetyl)amino]methyl]-4-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-6-(5-methyl-1,3-oxazol-2-yl)-6-oxohexanoic acid;(2S,4S)-4-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-2-[[[2-[[hydroxy(methyl)boranyl]amino]acetyl]amino]methyl]-6-(5-methyl-1,3-oxazol-2-yl)-6-oxohexanoic acid is sourced from PubChem (CID 159816548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).