[[4-[2-carboxy-2-[[2-[[2-[[(2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]ethyl]phenoxy]-dihydroxy-λ5-phosphanylidene]oxidanium

C47H55N5O11PS+ — CID 163864658

About [[4-[2-carboxy-2-[[2-[[2-[[(2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]ethyl]phenoxy]-dihydroxy-λ5-phosphanylidene]oxidanium

[[4-[2-carboxy-2-[[2-[[2-[[(2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]ethyl]phenoxy]-dihydroxy-λ5-phosphanylidene]oxidanium (PubChem CID 163864658) has the molecular formula C47H55N5O11PS+ and a molecular weight of 929.02 g/mol. Its IUPAC name is [[4-[2-carboxy-2-[[2-[[2-[[(2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]ethyl]phenoxy]-dihydroxy-λ5-phosphanylidene]oxidanium.

Molecular Properties

• Compound Name: [[4-[2-carboxy-2-[[2-[[2-[[(2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]ethyl]phenoxy]-dihydroxy-λ5-phosphanylidene]oxidanium
• PubChem CID: 163864658
• Molecular Formula: C47H55N5O11PS+
• Molecular Weight: 929.02 g/mol
• Exact Mass: 928.34
• IUPAC Name: [[4-[2-carboxy-2-[[2-[[2-[[(2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]ethyl]phenoxy]-dihydroxy-λ5-phosphanylidene]oxidanium
• SMILES: [H][O+]=P(O)(O)Oc1ccc(CC(NC(=O)C(Cc2ccc3ccccc3c2)NC(=O)C(Cc2ccc3ccccc3c2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC=O)C(=O)O)cc1
• 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)/p+1/t38-,39-,40?,41?,42?/m0/s1
• InChIKey: PFPRCTZWCRLHCI-HYKJBFKDSA-O
• XLogP: 4.37
• TPSA: 253.89 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 24
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	929.02
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[4-[2-carboxy-2-[[2-[[2-[[(2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]ethyl]phenoxy]-dihydroxy-λ5-phosphanylidene]oxidanium?

The IUPAC name of [[4-[2-carboxy-2-[[2-[[2-[[(2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]ethyl]phenoxy]-dihydroxy-λ5-phosphanylidene]oxidanium (CID 163864658) is [[4-[2-carboxy-2-[[2-[[2-[[(2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]ethyl]phenoxy]-dihydroxy-λ5-phosphanylidene]oxidanium.

What is the SMILES notation for [[4-[2-carboxy-2-[[2-[[2-[[(2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]ethyl]phenoxy]-dihydroxy-λ5-phosphanylidene]oxidanium?

The canonical SMILES for [[4-[2-carboxy-2-[[2-[[2-[[(2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]ethyl]phenoxy]-dihydroxy-λ5-phosphanylidene]oxidanium is [H][O+]=P(O)(O)Oc1ccc(CC(NC(=O)C(Cc2ccc3ccccc3c2)NC(=O)C(Cc2ccc3ccccc3c2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC=O)C(=O)O)cc1.

What is the InChIKey of [[4-[2-carboxy-2-[[2-[[2-[[(2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]ethyl]phenoxy]-dihydroxy-λ5-phosphanylidene]oxidanium?

The InChIKey is PFPRCTZWCRLHCI-HYKJBFKDSA-O. 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)/p+1/t38-,39-,40?,41?,42?/m0/s1.

What are the key properties of [[4-[2-carboxy-2-[[2-[[2-[[(2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]ethyl]phenoxy]-dihydroxy-λ5-phosphanylidene]oxidanium?

[[4-[2-carboxy-2-[[2-[[2-[[(2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]ethyl]phenoxy]-dihydroxy-λ5-phosphanylidene]oxidanium has a molecular weight of 929.02 g/mol, XLogP of 4.37, 24 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [[4-[2-carboxy-2-[[2-[[2-[[(2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]ethyl]phenoxy]-dihydroxy-λ5-phosphanylidene]oxidanium is sourced from PubChem (CID 163864658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).