2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pentanedioic acid

C20H37N7O7S — CID 22704065

About 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pentanedioic acid

2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pentanedioic acid (PubChem CID 22704065) has the molecular formula C20H37N7O7S and a molecular weight of 519.63 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pentanedioic acid
• PubChem CID: 22704065
• Molecular Formula: C20H37N7O7S
• Molecular Weight: 519.63 g/mol
• Exact Mass: 519.25
• IUPAC Name: 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pentanedioic acid
• SMILES: CC(C)CC(N)C(=O)NC(CS)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCC(=O)O)C(=O)O
• InChI: InChI=1S/C20H37N7O7S/c1-10(2)8-11(21)16(30)27-14(9-35)18(32)25-12(4-3-7-24-20(22)23)17(31)26-13(19(33)34)5-6-15(28)29/h10-14,35H,3-9,21H2,1-2H3,(H,25,32)(H,26,31)(H,27,30)(H,28,29)(H,33,34)(H4,22,23,24)
• InChIKey: PYEZZHQIMIOKJZ-UHFFFAOYSA-N
• XLogP: -2.25
• TPSA: 252.32 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.63
LogP ≤ 5	-2.25
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	8

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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pentanedioic acid?

The IUPAC name of 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pentanedioic acid (CID 22704065) is 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pentanedioic acid.

What is the SMILES notation for 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pentanedioic acid?

The canonical SMILES for 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pentanedioic acid is CC(C)CC(N)C(=O)NC(CS)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCC(=O)O)C(=O)O.

What is the InChIKey of 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pentanedioic acid?

The InChIKey is PYEZZHQIMIOKJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37N7O7S/c1-10(2)8-11(21)16(30)27-14(9-35)18(32)25-12(4-3-7-24-20(22)23)17(31)26-13(19(33)34)5-6-15(28)29/h10-14,35H,3-9,21H2,1-2H3,(H,25,32)(H,26,31)(H,27,30)(H,28,29)(H,33,34)(H4,22,23,24).

What are the key properties of 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pentanedioic acid?

2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pentanedioic acid has a molecular weight of 519.63 g/mol, XLogP of -2.25, 17 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pentanedioic acid is sourced from PubChem (CID 22704065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).