5-[4-[[2-[[2-[[2-[[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]phenyl]-2,2-dimethyl-4-(methylamino)pentanoic acid

C48H53N7O8 — CID 154959425

About 5-[4-[[2-[[2-[[2-[[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]phenyl]-2,2-dimethyl-4-(methylamino)pentanoic acid

5-[4-[[2-[[2-[[2-[[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]phenyl]-2,2-dimethyl-4-(methylamino)pentanoic acid (PubChem CID 154959425) has the molecular formula C48H53N7O8 and a molecular weight of 855.99 g/mol. Its IUPAC name is 5-[4-[[2-[[2-[[2-[[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]phenyl]-2,2-dimethyl-4-(methylamino)pentanoic acid.

Molecular Properties

• Compound Name: 5-[4-[[2-[[2-[[2-[[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]phenyl]-2,2-dimethyl-4-(methylamino)pentanoic acid
• PubChem CID: 154959425
• Molecular Formula: C48H53N7O8
• Molecular Weight: 855.99 g/mol
• Exact Mass: 855.40
• IUPAC Name: 5-[4-[[2-[[2-[[2-[[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]phenyl]-2,2-dimethyl-4-(methylamino)pentanoic acid
• SMILES: CNC(Cc1ccc(NC(=O)CNC(=O)C(Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)CCC(=O)N2Cc3ccccc3C#Cc3ccccc32)cc1)CC(C)(C)C(=O)O
• InChI: InChI=1S/C48H53N7O8/c1-48(2,47(62)63)27-38(49-3)25-33-17-21-37(22-18-33)53-43(58)30-52-46(61)39(26-32-11-5-4-6-12-32)54-44(59)29-51-42(57)28-50-41(56)23-24-45(60)55-31-36-15-8-7-13-34(36)19-20-35-14-9-10-16-40(35)55/h4-18,21-22,38-39,49H,23-31H2,1-3H3,(H,50,56)(H,51,57)(H,52,61)(H,53,58)(H,54,59)(H,62,63)
• InChIKey: WZLVYMPFQAQQCA-UHFFFAOYSA-N
• XLogP: 3.06
• TPSA: 215.14 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	855.99
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[2-[[2-[[2-[[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]phenyl]-2,2-dimethyl-4-(methylamino)pentanoic acid?

The IUPAC name of 5-[4-[[2-[[2-[[2-[[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]phenyl]-2,2-dimethyl-4-(methylamino)pentanoic acid (CID 154959425) is 5-[4-[[2-[[2-[[2-[[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]phenyl]-2,2-dimethyl-4-(methylamino)pentanoic acid.

What is the SMILES notation for 5-[4-[[2-[[2-[[2-[[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]phenyl]-2,2-dimethyl-4-(methylamino)pentanoic acid?

The canonical SMILES for 5-[4-[[2-[[2-[[2-[[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]phenyl]-2,2-dimethyl-4-(methylamino)pentanoic acid is CNC(Cc1ccc(NC(=O)CNC(=O)C(Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)CCC(=O)N2Cc3ccccc3C#Cc3ccccc32)cc1)CC(C)(C)C(=O)O.

What is the InChIKey of 5-[4-[[2-[[2-[[2-[[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]phenyl]-2,2-dimethyl-4-(methylamino)pentanoic acid?

The InChIKey is WZLVYMPFQAQQCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H53N7O8/c1-48(2,47(62)63)27-38(49-3)25-33-17-21-37(22-18-33)53-43(58)30-52-46(61)39(26-32-11-5-4-6-12-32)54-44(59)29-51-42(57)28-50-41(56)23-24-45(60)55-31-36-15-8-7-13-34(36)19-20-35-14-9-10-16-40(35)55/h4-18,21-22,38-39,49H,23-31H2,1-3H3,(H,50,56)(H,51,57)(H,52,61)(H,53,58)(H,54,59)(H,62,63).

What are the key properties of 5-[4-[[2-[[2-[[2-[[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]phenyl]-2,2-dimethyl-4-(methylamino)pentanoic acid?

5-[4-[[2-[[2-[[2-[[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]phenyl]-2,2-dimethyl-4-(methylamino)pentanoic acid has a molecular weight of 855.99 g/mol, XLogP of 3.06, 20 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[[2-[[2-[[2-[[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]phenyl]-2,2-dimethyl-4-(methylamino)pentanoic acid is sourced from PubChem (CID 154959425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).