2-[[2-[[2-[[(2R)-2-[[(2R)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-(4-phosphonooxyphenyl)propanoic acid

C47H54N5O11PS — CID 126558116

About 2-[[2-[[2-[[(2R)-2-[[(2R)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-(4-phosphonooxyphenyl)propanoic acid

2-[[2-[[2-[[(2R)-2-[[(2R)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-(4-phosphonooxyphenyl)propanoic acid (PubChem CID 126558116) has the molecular formula C47H54N5O11PS and a molecular weight of 928.01 g/mol. Its IUPAC name is 2-[[2-[[2-[[(2R)-2-[[(2R)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-(4-phosphonooxyphenyl)propanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[[(2R)-2-[[(2R)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-(4-phosphonooxyphenyl)propanoic acid
• PubChem CID: 126558116
• Molecular Formula: C47H54N5O11PS
• Molecular Weight: 928.01 g/mol
• Exact Mass: 927.33
• IUPAC Name: 2-[[2-[[2-[[(2R)-2-[[(2R)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-(4-phosphonooxyphenyl)propanoic acid
• SMILES: CSCC[C@@H](NC=O)C(=O)N[C@H](CC(C)C)C(=O)NC(Cc1ccc2ccccc2c1)C(=O)NC(Cc1ccc2ccccc2c1)C(=O)NC(Cc1ccc(OP(=O)(O)O)cc1)C(=O)O
• InChI: InChI=1S/C47H54N5O11PS/c1-29(2)22-39(49-43(54)38(48-28-53)20-21-65-3)44(55)50-40(26-31-12-16-33-8-4-6-10-35(33)23-31)45(56)51-41(27-32-13-17-34-9-5-7-11-36(34)24-32)46(57)52-42(47(58)59)25-30-14-18-37(19-15-30)63-64(60,61)62/h4-19,23-24,28-29,38-42H,20-22,25-27H2,1-3H3,(H,48,53)(H,49,54)(H,50,55)(H,51,56)(H,52,57)(H,58,59)(H2,60,61,62)/t38-,39-,40?,41?,42?/m1/s1
• InChIKey: PFPRCTZWCRLHCI-ZHRYVUQWSA-N
• XLogP: 4.43
• TPSA: 249.56 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 24
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	928.01
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[[(2R)-2-[[(2R)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-(4-phosphonooxyphenyl)propanoic acid?

The IUPAC name of 2-[[2-[[2-[[(2R)-2-[[(2R)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-(4-phosphonooxyphenyl)propanoic acid (CID 126558116) is 2-[[2-[[2-[[(2R)-2-[[(2R)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-(4-phosphonooxyphenyl)propanoic acid.

What is the SMILES notation for 2-[[2-[[2-[[(2R)-2-[[(2R)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-(4-phosphonooxyphenyl)propanoic acid?

The canonical SMILES for 2-[[2-[[2-[[(2R)-2-[[(2R)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-(4-phosphonooxyphenyl)propanoic acid is CSCC[C@@H](NC=O)C(=O)N[C@H](CC(C)C)C(=O)NC(Cc1ccc2ccccc2c1)C(=O)NC(Cc1ccc2ccccc2c1)C(=O)NC(Cc1ccc(OP(=O)(O)O)cc1)C(=O)O.

What is the InChIKey of 2-[[2-[[2-[[(2R)-2-[[(2R)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-(4-phosphonooxyphenyl)propanoic acid?

The InChIKey is PFPRCTZWCRLHCI-ZHRYVUQWSA-N. The full InChI is InChI=1S/C47H54N5O11PS/c1-29(2)22-39(49-43(54)38(48-28-53)20-21-65-3)44(55)50-40(26-31-12-16-33-8-4-6-10-35(33)23-31)45(56)51-41(27-32-13-17-34-9-5-7-11-36(34)24-32)46(57)52-42(47(58)59)25-30-14-18-37(19-15-30)63-64(60,61)62/h4-19,23-24,28-29,38-42H,20-22,25-27H2,1-3H3,(H,48,53)(H,49,54)(H,50,55)(H,51,56)(H,52,57)(H,58,59)(H2,60,61,62)/t38-,39-,40?,41?,42?/m1/s1.

What are the key properties of 2-[[2-[[2-[[(2R)-2-[[(2R)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-(4-phosphonooxyphenyl)propanoic acid?

2-[[2-[[2-[[(2R)-2-[[(2R)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-(4-phosphonooxyphenyl)propanoic acid has a molecular weight of 928.01 g/mol, XLogP of 4.43, 24 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[[(2R)-2-[[(2R)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-(4-phosphonooxyphenyl)propanoic acid is sourced from PubChem (CID 126558116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).