2-[[2-amino-2-[[2-[[2-[3-[[4-(4-butylphenyl)benzoyl]amino]propanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-(2-methylpropoxy)butanoyl]amino]acetyl]amino]-4-methylpentanoic acid

C47H73N7O10 — CID 123617825

About 2-[[2-amino-2-[[2-[[2-[3-[[4-(4-butylphenyl)benzoyl]amino]propanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-(2-methylpropoxy)butanoyl]amino]acetyl]amino]-4-methylpentanoic acid

2-[[2-amino-2-[[2-[[2-[3-[[4-(4-butylphenyl)benzoyl]amino]propanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-(2-methylpropoxy)butanoyl]amino]acetyl]amino]-4-methylpentanoic acid (PubChem CID 123617825) has the molecular formula C47H73N7O10 and a molecular weight of 896.14 g/mol. Its IUPAC name is 2-[[2-amino-2-[[2-[[2-[3-[[4-(4-butylphenyl)benzoyl]amino]propanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-(2-methylpropoxy)butanoyl]amino]acetyl]amino]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: 2-[[2-amino-2-[[2-[[2-[3-[[4-(4-butylphenyl)benzoyl]amino]propanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-(2-methylpropoxy)butanoyl]amino]acetyl]amino]-4-methylpentanoic acid
• PubChem CID: 123617825
• Molecular Formula: C47H73N7O10
• Molecular Weight: 896.14 g/mol
• Exact Mass: 895.54
• IUPAC Name: 2-[[2-amino-2-[[2-[[2-[3-[[4-(4-butylphenyl)benzoyl]amino]propanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-(2-methylpropoxy)butanoyl]amino]acetyl]amino]-4-methylpentanoic acid
• SMILES: CCCCc1ccc(-c2ccc(C(=O)NCCC(=O)NC(CCCCNC(=O)OC(C)(C)C)C(=O)NC(C(=O)NC(N)C(=O)NC(CC(C)C)C(=O)O)C(C)OCC(C)C)cc2)cc1
• InChI: InChI=1S/C47H73N7O10/c1-10-11-14-32-16-18-33(19-17-32)34-20-22-35(23-21-34)41(56)49-26-24-38(55)51-36(15-12-13-25-50-46(62)64-47(7,8)9)42(57)53-39(31(6)63-28-30(4)5)43(58)54-40(48)44(59)52-37(45(60)61)27-29(2)3/h16-23,29-31,36-37,39-40H,10-15,24-28,48H2,1-9H3,(H,49,56)(H,50,62)(H,51,55)(H,52,59)(H,53,57)(H,54,58)(H,60,61)
• InChIKey: GWJFEHZUOPDCTO-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 256.38 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 27
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	896.14
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

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-[3-[[4-(4-butylphenyl)benzoyl]amino]propanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-(2-methylpropoxy)butanoyl]amino]acetyl]amino]-4-methylpentanoic acid?

The IUPAC name of 2-[[2-amino-2-[[2-[[2-[3-[[4-(4-butylphenyl)benzoyl]amino]propanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-(2-methylpropoxy)butanoyl]amino]acetyl]amino]-4-methylpentanoic acid (CID 123617825) is 2-[[2-amino-2-[[2-[[2-[3-[[4-(4-butylphenyl)benzoyl]amino]propanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-(2-methylpropoxy)butanoyl]amino]acetyl]amino]-4-methylpentanoic acid.

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

The canonical SMILES for 2-[[2-amino-2-[[2-[[2-[3-[[4-(4-butylphenyl)benzoyl]amino]propanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-(2-methylpropoxy)butanoyl]amino]acetyl]amino]-4-methylpentanoic acid is CCCCc1ccc(-c2ccc(C(=O)NCCC(=O)NC(CCCCNC(=O)OC(C)(C)C)C(=O)NC(C(=O)NC(N)C(=O)NC(CC(C)C)C(=O)O)C(C)OCC(C)C)cc2)cc1.

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

The InChIKey is GWJFEHZUOPDCTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H73N7O10/c1-10-11-14-32-16-18-33(19-17-32)34-20-22-35(23-21-34)41(56)49-26-24-38(55)51-36(15-12-13-25-50-46(62)64-47(7,8)9)42(57)53-39(31(6)63-28-30(4)5)43(58)54-40(48)44(59)52-37(45(60)61)27-29(2)3/h16-23,29-31,36-37,39-40H,10-15,24-28,48H2,1-9H3,(H,49,56)(H,50,62)(H,51,55)(H,52,59)(H,53,57)(H,54,58)(H,60,61).

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

2-[[2-amino-2-[[2-[[2-[3-[[4-(4-butylphenyl)benzoyl]amino]propanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-(2-methylpropoxy)butanoyl]amino]acetyl]amino]-4-methylpentanoic acid has a molecular weight of 896.14 g/mol, XLogP of 4.56, 27 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-amino-2-[[2-[[2-[3-[[4-(4-butylphenyl)benzoyl]amino]propanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-(2-methylpropoxy)butanoyl]amino]acetyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 123617825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).