(2S)-2-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]pentanoyl]amino]acetyl]amino]butanedioic acid

C19H34N6O10 — CID 53474453

About (2S)-2-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]pentanoyl]amino]acetyl]amino]butanedioic acid

(2S)-2-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]pentanoyl]amino]acetyl]amino]butanedioic acid (PubChem CID 53474453) has the molecular formula C19H34N6O10 and a molecular weight of 506.51 g/mol. Its IUPAC name is (2S)-2-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]pentanoyl]amino]acetyl]amino]butanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]pentanoyl]amino]acetyl]amino]butanedioic acid
• PubChem CID: 53474453
• Molecular Formula: C19H34N6O10
• Molecular Weight: 506.51 g/mol
• Exact Mass: 506.23
• IUPAC Name: (2S)-2-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]pentanoyl]amino]acetyl]amino]butanedioic acid
• SMILES: COCCOCCOCC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)O
• InChI: InChI=1S/C19H34N6O10/c1-33-5-6-34-7-8-35-11-15(27)24-12(3-2-4-22-19(20)21)17(30)23-10-14(26)25-13(18(31)32)9-16(28)29/h12-13H,2-11H2,1H3,(H,23,30)(H,24,27)(H,25,26)(H,28,29)(H,31,32)(H4,20,21,22)/t12-,13-/m0/s1
• InChIKey: SWSPVOCRBCSBEW-STQMWFEESA-N
• XLogP: -3.64
• TPSA: 253.99 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.51
LogP ≤ 5	-3.64
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 (2S)-2-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]pentanoyl]amino]acetyl]amino]butanedioic acid?

The IUPAC name of (2S)-2-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]pentanoyl]amino]acetyl]amino]butanedioic acid (CID 53474453) is (2S)-2-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]pentanoyl]amino]acetyl]amino]butanedioic acid.

What is the SMILES notation for (2S)-2-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]pentanoyl]amino]acetyl]amino]butanedioic acid?

The canonical SMILES for (2S)-2-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]pentanoyl]amino]acetyl]amino]butanedioic acid is COCCOCCOCC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)O.

What is the InChIKey of (2S)-2-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]pentanoyl]amino]acetyl]amino]butanedioic acid?

The InChIKey is SWSPVOCRBCSBEW-STQMWFEESA-N. The full InChI is InChI=1S/C19H34N6O10/c1-33-5-6-34-7-8-35-11-15(27)24-12(3-2-4-22-19(20)21)17(30)23-10-14(26)25-13(18(31)32)9-16(28)29/h12-13H,2-11H2,1H3,(H,23,30)(H,24,27)(H,25,26)(H,28,29)(H,31,32)(H4,20,21,22)/t12-,13-/m0/s1.

What are the key properties of (2S)-2-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]pentanoyl]amino]acetyl]amino]butanedioic acid?

(2S)-2-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]pentanoyl]amino]acetyl]amino]butanedioic acid has a molecular weight of 506.51 g/mol, XLogP of -3.64, 20 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]pentanoyl]amino]acetyl]amino]butanedioic acid is sourced from PubChem (CID 53474453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).