2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoic acid

C18H31N9O5S2 — CID 18242272

About 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoic acid

2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoic acid (PubChem CID 18242272) has the molecular formula C18H31N9O5S2 and a molecular weight of 517.64 g/mol. Its IUPAC name is 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoic acid
• PubChem CID: 18242272
• Molecular Formula: C18H31N9O5S2
• Molecular Weight: 517.64 g/mol
• Exact Mass: 517.19
• IUPAC Name: 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoic acid
• SMILES: NC(N)=NCCCC(N)C(=O)NC(CS)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CS)C(=O)O
• InChI: InChI=1S/C18H31N9O5S2/c19-10(2-1-3-23-18(20)21)14(28)26-12(6-33)16(30)25-11(4-9-5-22-8-24-9)15(29)27-13(7-34)17(31)32/h5,8,10-13,33-34H,1-4,6-7,19H2,(H,22,24)(H,25,30)(H,26,28)(H,27,29)(H,31,32)(H4,20,21,23)
• InChIKey: GTMBIJBGDLNELX-UHFFFAOYSA-N
• XLogP: -3.27
• TPSA: 243.70 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.64
LogP ≤ 5	-3.27
H-Bond Donors ≤ 5	10
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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoic acid?

The IUPAC name of 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoic acid (CID 18242272) is 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoic acid.

What is the SMILES notation for 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoic acid?

The canonical SMILES for 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoic acid is NC(N)=NCCCC(N)C(=O)NC(CS)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CS)C(=O)O.

What is the InChIKey of 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoic acid?

The InChIKey is GTMBIJBGDLNELX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N9O5S2/c19-10(2-1-3-23-18(20)21)14(28)26-12(6-33)16(30)25-11(4-9-5-22-8-24-9)15(29)27-13(7-34)17(31)32/h5,8,10-13,33-34H,1-4,6-7,19H2,(H,22,24)(H,25,30)(H,26,28)(H,27,29)(H,31,32)(H4,20,21,23).

What are the key properties of 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoic acid?

2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoic acid has a molecular weight of 517.64 g/mol, XLogP of -3.27, 15 rotatable bonds, 10 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 18242272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).