[2-ethoxy-3-[4-[3-(4-methylsulfonyloxyphenyl)propoxycarbonylamino]phenyl]propanoyl] (2S)-2-amino-5-(diaminomethylideneamino)pentanoate

C28H39N5O9S — CID 87619098

About [2-ethoxy-3-[4-[3-(4-methylsulfonyloxyphenyl)propoxycarbonylamino]phenyl]propanoyl] (2S)-2-amino-5-(diaminomethylideneamino)pentanoate

[2-ethoxy-3-[4-[3-(4-methylsulfonyloxyphenyl)propoxycarbonylamino]phenyl]propanoyl] (2S)-2-amino-5-(diaminomethylideneamino)pentanoate (PubChem CID 87619098) has the molecular formula C28H39N5O9S and a molecular weight of 621.71 g/mol. Its IUPAC name is [2-ethoxy-3-[4-[3-(4-methylsulfonyloxyphenyl)propoxycarbonylamino]phenyl]propanoyl] (2S)-2-amino-5-(diaminomethylideneamino)pentanoate.

Molecular Properties

• Compound Name: [2-ethoxy-3-[4-[3-(4-methylsulfonyloxyphenyl)propoxycarbonylamino]phenyl]propanoyl] (2S)-2-amino-5-(diaminomethylideneamino)pentanoate
• PubChem CID: 87619098
• Molecular Formula: C28H39N5O9S
• Molecular Weight: 621.71 g/mol
• Exact Mass: 621.25
• IUPAC Name: [2-ethoxy-3-[4-[3-(4-methylsulfonyloxyphenyl)propoxycarbonylamino]phenyl]propanoyl] (2S)-2-amino-5-(diaminomethylideneamino)pentanoate
• SMILES: CCOC(Cc1ccc(NC(=O)OCCCc2ccc(OS(C)(=O)=O)cc2)cc1)C(=O)OC(=O)[C@@H](N)CCCN=C(N)N
• InChI: InChI=1S/C28H39N5O9S/c1-3-39-24(26(35)41-25(34)23(29)7-4-16-32-27(30)31)18-20-8-12-21(13-9-20)33-28(36)40-17-5-6-19-10-14-22(15-11-19)42-43(2,37)38/h8-15,23-24H,3-7,16-18,29H2,1-2H3,(H,33,36)(H4,30,31,32)/t23-,24?/m0/s1
• InChIKey: MFAFEFQSXFETIK-UXMRNZNESA-N
• XLogP: 1.60
• TPSA: 224.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.71
LogP ≤ 5	1.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-ethoxy-3-[4-[3-(4-methylsulfonyloxyphenyl)propoxycarbonylamino]phenyl]propanoyl] (2S)-2-amino-5-(diaminomethylideneamino)pentanoate?

The IUPAC name of [2-ethoxy-3-[4-[3-(4-methylsulfonyloxyphenyl)propoxycarbonylamino]phenyl]propanoyl] (2S)-2-amino-5-(diaminomethylideneamino)pentanoate (CID 87619098) is [2-ethoxy-3-[4-[3-(4-methylsulfonyloxyphenyl)propoxycarbonylamino]phenyl]propanoyl] (2S)-2-amino-5-(diaminomethylideneamino)pentanoate.

What is the SMILES notation for [2-ethoxy-3-[4-[3-(4-methylsulfonyloxyphenyl)propoxycarbonylamino]phenyl]propanoyl] (2S)-2-amino-5-(diaminomethylideneamino)pentanoate?

The canonical SMILES for [2-ethoxy-3-[4-[3-(4-methylsulfonyloxyphenyl)propoxycarbonylamino]phenyl]propanoyl] (2S)-2-amino-5-(diaminomethylideneamino)pentanoate is CCOC(Cc1ccc(NC(=O)OCCCc2ccc(OS(C)(=O)=O)cc2)cc1)C(=O)OC(=O)[C@@H](N)CCCN=C(N)N.

What is the InChIKey of [2-ethoxy-3-[4-[3-(4-methylsulfonyloxyphenyl)propoxycarbonylamino]phenyl]propanoyl] (2S)-2-amino-5-(diaminomethylideneamino)pentanoate?

The InChIKey is MFAFEFQSXFETIK-UXMRNZNESA-N. The full InChI is InChI=1S/C28H39N5O9S/c1-3-39-24(26(35)41-25(34)23(29)7-4-16-32-27(30)31)18-20-8-12-21(13-9-20)33-28(36)40-17-5-6-19-10-14-22(15-11-19)42-43(2,37)38/h8-15,23-24H,3-7,16-18,29H2,1-2H3,(H,33,36)(H4,30,31,32)/t23-,24?/m0/s1.

What are the key properties of [2-ethoxy-3-[4-[3-(4-methylsulfonyloxyphenyl)propoxycarbonylamino]phenyl]propanoyl] (2S)-2-amino-5-(diaminomethylideneamino)pentanoate?

[2-ethoxy-3-[4-[3-(4-methylsulfonyloxyphenyl)propoxycarbonylamino]phenyl]propanoyl] (2S)-2-amino-5-(diaminomethylideneamino)pentanoate has a molecular weight of 621.71 g/mol, XLogP of 1.60, 17 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2-ethoxy-3-[4-[3-(4-methylsulfonyloxyphenyl)propoxycarbonylamino]phenyl]propanoyl] (2S)-2-amino-5-(diaminomethylideneamino)pentanoate is sourced from PubChem (CID 87619098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).