2-[[2-[[4-[[4-[2-[(2-amino-2-phenylacetyl)amino]-2-carboxyethyl]benzoyl]amino]-1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-[4-[4-[[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-(oxiran-2-yl)-1-azoniabicyclo[3.1.0]hexan-3-yl]oxy]but-2-enoxy]phenyl]propanoic acid

C76H98N11O15+ — CID 123347588

About 2-[[2-[[4-[[4-[2-[(2-amino-2-phenylacetyl)amino]-2-carboxyethyl]benzoyl]amino]-1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-[4-[4-[[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-(oxiran-2-yl)-1-azoniabicyclo[3.1.0]hexan-3-yl]oxy]but-2-enoxy]phenyl]propanoic acid

2-[[2-[[4-[[4-[2-[(2-amino-2-phenylacetyl)amino]-2-carboxyethyl]benzoyl]amino]-1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-[4-[4-[[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-(oxiran-2-yl)-1-azoniabicyclo[3.1.0]hexan-3-yl]oxy]but-2-enoxy]phenyl]propanoic acid (PubChem CID 123347588) has the molecular formula C76H98N11O15+ and a molecular weight of 1405.68 g/mol. Its IUPAC name is 2-[[2-[[4-[[4-[2-[(2-amino-2-phenylacetyl)amino]-2-carboxyethyl]benzoyl]amino]-1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-[4-[4-[[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-(oxiran-2-yl)-1-azoniabicyclo[3.1.0]hexan-3-yl]oxy]but-2-enoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[4-[[4-[2-[(2-amino-2-phenylacetyl)amino]-2-carboxyethyl]benzoyl]amino]-1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-[4-[4-[[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-(oxiran-2-yl)-1-azoniabicyclo[3.1.0]hexan-3-yl]oxy]but-2-enoxy]phenyl]propanoic acid
• PubChem CID: 123347588
• Molecular Formula: C76H98N11O15+
• Molecular Weight: 1405.68 g/mol
• Exact Mass: 1404.72
• IUPAC Name: 2-[[2-[[4-[[4-[2-[(2-amino-2-phenylacetyl)amino]-2-carboxyethyl]benzoyl]amino]-1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-[4-[4-[[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-(oxiran-2-yl)-1-azoniabicyclo[3.1.0]hexan-3-yl]oxy]but-2-enoxy]phenyl]propanoic acid
• SMILES: CNC(C)C(=O)NC(C(=O)N1CC(NC(=O)c2ccc(CC(NC(=O)C(N)c3ccccc3)C(=O)O)cc2)CC1C(=O)NC(Cc1ccc2ccccc2c1)C(=O)NC(Cc1ccc(OCC=CCOC2CC3(C4CO4)C[N+]3(C(=O)C(NC(=O)C(C)NC)C(C)(C)C)C2)cc1)C(=O)O)C(C)(C)C
• InChI: InChI=1S/C76H97N11O15/c1-44(78-9)64(88)84-62(74(3,4)5)70(94)86-40-53(80-66(90)51-28-22-46(23-29-51)35-58(73(98)99)83-69(93)61(77)50-19-12-11-13-20-50)38-59(86)68(92)81-56(37-48-24-27-49-18-14-15-21-52(49)34-48)67(91)82-57(72(96)97)36-47-25-30-54(31-26-47)100-32-16-17-33-101-55-39-76(60-42-102-60)43-87(76,41-55)71(95)63(75(6,7)8)85-65(89)45(2)79-10/h11-31,34,44-45,53,55-63,78-79H,32-33,35-43,77H2,1-10H3,(H7-,80,81,82,83,84,85,88,89,90,91,92,93,96,97,98,99)/p+1
• InChIKey: AZCCWDGJPCEXSP-UHFFFAOYSA-O
• XLogP: 3.39
• TPSA: 367.65 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 16
• Rotatable Bonds: 32
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1405.68
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[4-[[4-[2-[(2-amino-2-phenylacetyl)amino]-2-carboxyethyl]benzoyl]amino]-1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-[4-[4-[[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-(oxiran-2-yl)-1-azoniabicyclo[3.1.0]hexan-3-yl]oxy]but-2-enoxy]phenyl]propanoic acid?

The IUPAC name of 2-[[2-[[4-[[4-[2-[(2-amino-2-phenylacetyl)amino]-2-carboxyethyl]benzoyl]amino]-1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-[4-[4-[[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-(oxiran-2-yl)-1-azoniabicyclo[3.1.0]hexan-3-yl]oxy]but-2-enoxy]phenyl]propanoic acid (CID 123347588) is 2-[[2-[[4-[[4-[2-[(2-amino-2-phenylacetyl)amino]-2-carboxyethyl]benzoyl]amino]-1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-[4-[4-[[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-(oxiran-2-yl)-1-azoniabicyclo[3.1.0]hexan-3-yl]oxy]but-2-enoxy]phenyl]propanoic acid.

What is the SMILES notation for 2-[[2-[[4-[[4-[2-[(2-amino-2-phenylacetyl)amino]-2-carboxyethyl]benzoyl]amino]-1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-[4-[4-[[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-(oxiran-2-yl)-1-azoniabicyclo[3.1.0]hexan-3-yl]oxy]but-2-enoxy]phenyl]propanoic acid?

The canonical SMILES for 2-[[2-[[4-[[4-[2-[(2-amino-2-phenylacetyl)amino]-2-carboxyethyl]benzoyl]amino]-1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-[4-[4-[[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-(oxiran-2-yl)-1-azoniabicyclo[3.1.0]hexan-3-yl]oxy]but-2-enoxy]phenyl]propanoic acid is CNC(C)C(=O)NC(C(=O)N1CC(NC(=O)c2ccc(CC(NC(=O)C(N)c3ccccc3)C(=O)O)cc2)CC1C(=O)NC(Cc1ccc2ccccc2c1)C(=O)NC(Cc1ccc(OCC=CCOC2CC3(C4CO4)C[N+]3(C(=O)C(NC(=O)C(C)NC)C(C)(C)C)C2)cc1)C(=O)O)C(C)(C)C.

What is the InChIKey of 2-[[2-[[4-[[4-[2-[(2-amino-2-phenylacetyl)amino]-2-carboxyethyl]benzoyl]amino]-1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-[4-[4-[[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-(oxiran-2-yl)-1-azoniabicyclo[3.1.0]hexan-3-yl]oxy]but-2-enoxy]phenyl]propanoic acid?

The InChIKey is AZCCWDGJPCEXSP-UHFFFAOYSA-O. The full InChI is InChI=1S/C76H97N11O15/c1-44(78-9)64(88)84-62(74(3,4)5)70(94)86-40-53(80-66(90)51-28-22-46(23-29-51)35-58(73(98)99)83-69(93)61(77)50-19-12-11-13-20-50)38-59(86)68(92)81-56(37-48-24-27-49-18-14-15-21-52(49)34-48)67(91)82-57(72(96)97)36-47-25-30-54(31-26-47)100-32-16-17-33-101-55-39-76(60-42-102-60)43-87(76,41-55)71(95)63(75(6,7)8)85-65(89)45(2)79-10/h11-31,34,44-45,53,55-63,78-79H,32-33,35-43,77H2,1-10H3,(H7-,80,81,82,83,84,85,88,89,90,91,92,93,96,97,98,99)/p+1.

What are the key properties of 2-[[2-[[4-[[4-[2-[(2-amino-2-phenylacetyl)amino]-2-carboxyethyl]benzoyl]amino]-1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-[4-[4-[[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-(oxiran-2-yl)-1-azoniabicyclo[3.1.0]hexan-3-yl]oxy]but-2-enoxy]phenyl]propanoic acid?

2-[[2-[[4-[[4-[2-[(2-amino-2-phenylacetyl)amino]-2-carboxyethyl]benzoyl]amino]-1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-[4-[4-[[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-(oxiran-2-yl)-1-azoniabicyclo[3.1.0]hexan-3-yl]oxy]but-2-enoxy]phenyl]propanoic acid has a molecular weight of 1405.68 g/mol, XLogP of 3.39, 32 rotatable bonds, 11 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[4-[[4-[2-[(2-amino-2-phenylacetyl)amino]-2-carboxyethyl]benzoyl]amino]-1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-[4-[4-[[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-(oxiran-2-yl)-1-azoniabicyclo[3.1.0]hexan-3-yl]oxy]but-2-enoxy]phenyl]propanoic acid is sourced from PubChem (CID 123347588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).