diethyl 2-acetamido-2-[4-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]oxybut-1-ynyl]propanedioate;dihydrochloride

C19H33Cl2N5O7 — CID 139665984

About diethyl 2-acetamido-2-[4-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]oxybut-1-ynyl]propanedioate;dihydrochloride

diethyl 2-acetamido-2-[4-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]oxybut-1-ynyl]propanedioate;dihydrochloride (PubChem CID 139665984) has the molecular formula C19H33Cl2N5O7 and a molecular weight of 514.41 g/mol. Its IUPAC name is diethyl 2-acetamido-2-[4-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]oxybut-1-ynyl]propanedioate;dihydrochloride.

Molecular Properties

• Compound Name: diethyl 2-acetamido-2-[4-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]oxybut-1-ynyl]propanedioate;dihydrochloride
• PubChem CID: 139665984
• Molecular Formula: C19H33Cl2N5O7
• Molecular Weight: 514.41 g/mol
• Exact Mass: 513.18
• IUPAC Name: diethyl 2-acetamido-2-[4-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]oxybut-1-ynyl]propanedioate;dihydrochloride
• SMILES: CCOC(=O)C(C#CCCOC(=O)[C@@H](N)CCCN=C(N)N)(NC(C)=O)C(=O)OCC.Cl.Cl
• InChI: InChI=1S/C19H31N5O7.2ClH/c1-4-29-16(27)19(24-13(3)25,17(28)30-5-2)10-6-7-12-31-15(26)14(20)9-8-11-23-18(21)22;;/h14H,4-5,7-9,11-12,20H2,1-3H3,(H,24,25)(H4,21,22,23);2*1H/t14-;;/m0../s1
• InChIKey: UFDZZJHECSNRAD-UTLKBRERSA-N
• XLogP: -0.85
• TPSA: 198.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.41
LogP ≤ 5	-0.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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'}

Frequently Asked Questions

What is the IUPAC name of diethyl 2-acetamido-2-[4-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]oxybut-1-ynyl]propanedioate;dihydrochloride?

The IUPAC name of diethyl 2-acetamido-2-[4-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]oxybut-1-ynyl]propanedioate;dihydrochloride (CID 139665984) is diethyl 2-acetamido-2-[4-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]oxybut-1-ynyl]propanedioate;dihydrochloride.

What is the SMILES notation for diethyl 2-acetamido-2-[4-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]oxybut-1-ynyl]propanedioate;dihydrochloride?

The canonical SMILES for diethyl 2-acetamido-2-[4-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]oxybut-1-ynyl]propanedioate;dihydrochloride is CCOC(=O)C(C#CCCOC(=O)[C@@H](N)CCCN=C(N)N)(NC(C)=O)C(=O)OCC.Cl.Cl.

What is the InChIKey of diethyl 2-acetamido-2-[4-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]oxybut-1-ynyl]propanedioate;dihydrochloride?

The InChIKey is UFDZZJHECSNRAD-UTLKBRERSA-N. The full InChI is InChI=1S/C19H31N5O7.2ClH/c1-4-29-16(27)19(24-13(3)25,17(28)30-5-2)10-6-7-12-31-15(26)14(20)9-8-11-23-18(21)22;;/h14H,4-5,7-9,11-12,20H2,1-3H3,(H,24,25)(H4,21,22,23);2*1H/t14-;;/m0../s1.

What are the key properties of diethyl 2-acetamido-2-[4-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]oxybut-1-ynyl]propanedioate;dihydrochloride?

diethyl 2-acetamido-2-[4-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]oxybut-1-ynyl]propanedioate;dihydrochloride has a molecular weight of 514.41 g/mol, XLogP of -0.85, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl 2-acetamido-2-[4-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]oxybut-1-ynyl]propanedioate;dihydrochloride is sourced from PubChem (CID 139665984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).