2-[[2-amino-2-[[2-[[2-[[4-(4-butylphenyl)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

C47H73N7O11 — CID 123160991

About 2-[[2-amino-2-[[2-[[2-[[4-(4-butylphenyl)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-butylphenyl)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 123160991) has the molecular formula C47H73N7O11 and a molecular weight of 912.14 g/mol. Its IUPAC name is 2-[[2-amino-2-[[2-[[2-[[4-(4-butylphenyl)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-butylphenyl)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: 123160991
• Molecular Formula: C47H73N7O11
• Molecular Weight: 912.14 g/mol
• Exact Mass: 911.54
• IUPAC Name: 2-[[2-amino-2-[[2-[[2-[[4-(4-butylphenyl)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: CCCCc1ccc(-c2ccc(C(=O)NC(CCNC(=O)OC(C)(C)C)C(=O)NC(C(=O)NC(N)C(=O)NC(CCCCNC(=O)OC(C)(C)C)C(=O)O)C(C)OCC(C)C)cc2)cc1
• InChI: InChI=1S/C47H73N7O11/c1-11-12-15-31-17-19-32(20-18-31)33-21-23-34(24-22-33)39(55)51-35(25-27-50-45(62)65-47(8,9)10)40(56)53-37(30(4)63-28-29(2)3)41(57)54-38(48)42(58)52-36(43(59)60)16-13-14-26-49-44(61)64-46(5,6)7/h17-24,29-30,35-38H,11-16,25-28,48H2,1-10H3,(H,49,61)(H,50,62)(H,51,55)(H,52,58)(H,53,56)(H,54,57)(H,59,60)
• InChIKey: KRTIIPGYZFVTKJ-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 265.61 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 25
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	912.14
LogP ≤ 5	4.92
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-butylphenyl)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-butylphenyl)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 123160991) is 2-[[2-amino-2-[[2-[[2-[[4-(4-butylphenyl)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-butylphenyl)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-butylphenyl)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 CCCCc1ccc(-c2ccc(C(=O)NC(CCNC(=O)OC(C)(C)C)C(=O)NC(C(=O)NC(N)C(=O)NC(CCCCNC(=O)OC(C)(C)C)C(=O)O)C(C)OCC(C)C)cc2)cc1.

What is the InChIKey of 2-[[2-amino-2-[[2-[[2-[[4-(4-butylphenyl)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 KRTIIPGYZFVTKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H73N7O11/c1-11-12-15-31-17-19-32(20-18-31)33-21-23-34(24-22-33)39(55)51-35(25-27-50-45(62)65-47(8,9)10)40(56)53-37(30(4)63-28-29(2)3)41(57)54-38(48)42(58)52-36(43(59)60)16-13-14-26-49-44(61)64-46(5,6)7/h17-24,29-30,35-38H,11-16,25-28,48H2,1-10H3,(H,49,61)(H,50,62)(H,51,55)(H,52,58)(H,53,56)(H,54,57)(H,59,60).

What are the key properties of 2-[[2-amino-2-[[2-[[2-[[4-(4-butylphenyl)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-butylphenyl)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 912.14 g/mol, XLogP of 4.92, 25 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-butylphenyl)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 123160991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).