(2S)-2-[[(2S)-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoic acid

C17H33N7O6 — CID 18640752

About (2S)-2-[[(2S)-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoic acid

(2S)-2-[[(2S)-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoic acid (PubChem CID 18640752) has the molecular formula C17H33N7O6 and a molecular weight of 431.49 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoic acid
• PubChem CID: 18640752
• Molecular Formula: C17H33N7O6
• Molecular Weight: 431.49 g/mol
• Exact Mass: 431.25
• IUPAC Name: (2S)-2-[[(2S)-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoic acid
• SMILES: CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNCC(N)CCCN=C(N)N)C(=O)O
• InChI: InChI=1S/C17H33N7O6/c1-9(2)14(16(29)30)24-15(28)11(6-13(26)27)23-12(25)8-21-7-10(18)4-3-5-22-17(19)20/h9-11,14,21H,3-8,18H2,1-2H3,(H,23,25)(H,24,28)(H,26,27)(H,29,30)(H4,19,20,22)/t10?,11-,14-/m0/s1
• InChIKey: PJFYMMXGQPDSAL-UCOFZHQHSA-N
• XLogP: -2.86
• TPSA: 235.25 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.49
LogP ≤ 5	-2.86
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	7

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-[[(2S)-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoic acid (CID 18640752) is (2S)-2-[[(2S)-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoic acid is CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNCC(N)CCCN=C(N)N)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoic acid?

The InChIKey is PJFYMMXGQPDSAL-UCOFZHQHSA-N. The full InChI is InChI=1S/C17H33N7O6/c1-9(2)14(16(29)30)24-15(28)11(6-13(26)27)23-12(25)8-21-7-10(18)4-3-5-22-17(19)20/h9-11,14,21H,3-8,18H2,1-2H3,(H,23,25)(H,24,28)(H,26,27)(H,29,30)(H4,19,20,22)/t10?,11-,14-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoic acid?

(2S)-2-[[(2S)-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoic acid has a molecular weight of 431.49 g/mol, XLogP of -2.86, 15 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 18640752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).