2-[[2-amino-2-[[2-[[2-[[4-(4-chlorophenyl)benzoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-(2-methylpropoxy)butanoyl]amino]acetyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid

C43H64ClN7O11 — CID 123296620

About 2-[[2-amino-2-[[2-[[2-[[4-(4-chlorophenyl)benzoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-(2-methylpropoxy)butanoyl]amino]acetyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid

2-[[2-amino-2-[[2-[[2-[[4-(4-chlorophenyl)benzoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-(2-methylpropoxy)butanoyl]amino]acetyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid (PubChem CID 123296620) has the molecular formula C43H64ClN7O11 and a molecular weight of 890.48 g/mol. Its IUPAC name is 2-[[2-amino-2-[[2-[[2-[[4-(4-chlorophenyl)benzoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-(2-methylpropoxy)butanoyl]amino]acetyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid.

Molecular Properties

• Compound Name: 2-[[2-amino-2-[[2-[[2-[[4-(4-chlorophenyl)benzoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-(2-methylpropoxy)butanoyl]amino]acetyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
• PubChem CID: 123296620
• Molecular Formula: C43H64ClN7O11
• Molecular Weight: 890.48 g/mol
• Exact Mass: 889.44
• IUPAC Name: 2-[[2-amino-2-[[2-[[2-[[4-(4-chlorophenyl)benzoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-(2-methylpropoxy)butanoyl]amino]acetyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
• SMILES: CC(C)COC(C)C(NC(=O)C(CCNC(=O)OC(C)(C)C)NC(=O)c1ccc(-c2ccc(Cl)cc2)cc1)C(=O)NC(N)C(=O)NC(CCCCNC(=O)OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C43H64ClN7O11/c1-25(2)24-60-26(3)33(37(54)51-34(45)38(55)49-32(39(56)57)12-10-11-22-46-40(58)61-42(4,5)6)50-36(53)31(21-23-47-41(59)62-43(7,8)9)48-35(52)29-15-13-27(14-16-29)28-17-19-30(44)20-18-28/h13-20,25-26,31-34H,10-12,21-24,45H2,1-9H3,(H,46,58)(H,47,59)(H,48,52)(H,49,55)(H,50,53)(H,51,54)(H,56,57)
• InChIKey: TWEVEPQBZOZAMJ-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 265.61 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 22
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	890.48
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-amino-2-[[2-[[2-[[4-(4-chlorophenyl)benzoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-(2-methylpropoxy)butanoyl]amino]acetyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?

The IUPAC name of 2-[[2-amino-2-[[2-[[2-[[4-(4-chlorophenyl)benzoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-(2-methylpropoxy)butanoyl]amino]acetyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid (CID 123296620) is 2-[[2-amino-2-[[2-[[2-[[4-(4-chlorophenyl)benzoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-(2-methylpropoxy)butanoyl]amino]acetyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid.

What is the SMILES notation for 2-[[2-amino-2-[[2-[[2-[[4-(4-chlorophenyl)benzoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-(2-methylpropoxy)butanoyl]amino]acetyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?

The canonical SMILES for 2-[[2-amino-2-[[2-[[2-[[4-(4-chlorophenyl)benzoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-(2-methylpropoxy)butanoyl]amino]acetyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid is CC(C)COC(C)C(NC(=O)C(CCNC(=O)OC(C)(C)C)NC(=O)c1ccc(-c2ccc(Cl)cc2)cc1)C(=O)NC(N)C(=O)NC(CCCCNC(=O)OC(C)(C)C)C(=O)O.

What is the InChIKey of 2-[[2-amino-2-[[2-[[2-[[4-(4-chlorophenyl)benzoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-(2-methylpropoxy)butanoyl]amino]acetyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?

The InChIKey is TWEVEPQBZOZAMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H64ClN7O11/c1-25(2)24-60-26(3)33(37(54)51-34(45)38(55)49-32(39(56)57)12-10-11-22-46-40(58)61-42(4,5)6)50-36(53)31(21-23-47-41(59)62-43(7,8)9)48-35(52)29-15-13-27(14-16-29)28-17-19-30(44)20-18-28/h13-20,25-26,31-34H,10-12,21-24,45H2,1-9H3,(H,46,58)(H,47,59)(H,48,52)(H,49,55)(H,50,53)(H,51,54)(H,56,57).

What are the key properties of 2-[[2-amino-2-[[2-[[2-[[4-(4-chlorophenyl)benzoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-(2-methylpropoxy)butanoyl]amino]acetyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?

2-[[2-amino-2-[[2-[[2-[[4-(4-chlorophenyl)benzoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-(2-methylpropoxy)butanoyl]amino]acetyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid has a molecular weight of 890.48 g/mol, XLogP of 4.23, 22 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-amino-2-[[2-[[2-[[4-(4-chlorophenyl)benzoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-(2-methylpropoxy)butanoyl]amino]acetyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid is sourced from PubChem (CID 123296620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).