4-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-[(1-carboxy-2-hydroxypropyl)amino]-5-oxopentanoic acid

C18H33N7O8S — CID 18255000

About 4-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-[(1-carboxy-2-hydroxypropyl)amino]-5-oxopentanoic acid

4-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-[(1-carboxy-2-hydroxypropyl)amino]-5-oxopentanoic acid (PubChem CID 18255000) has the molecular formula C18H33N7O8S and a molecular weight of 507.57 g/mol. Its IUPAC name is 4-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-[(1-carboxy-2-hydroxypropyl)amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 4-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-[(1-carboxy-2-hydroxypropyl)amino]-5-oxopentanoic acid
• PubChem CID: 18255000
• Molecular Formula: C18H33N7O8S
• Molecular Weight: 507.57 g/mol
• Exact Mass: 507.21
• IUPAC Name: 4-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-[(1-carboxy-2-hydroxypropyl)amino]-5-oxopentanoic acid
• SMILES: CC(O)C(NC(=O)C(CCC(=O)O)NC(=O)C(CCCN=C(N)N)NC(=O)C(N)CS)C(=O)O
• InChI: InChI=1S/C18H33N7O8S/c1-8(26)13(17(32)33)25-16(31)11(4-5-12(27)28)24-15(30)10(3-2-6-22-18(20)21)23-14(29)9(19)7-34/h8-11,13,26,34H,2-7,19H2,1H3,(H,23,29)(H,24,30)(H,25,31)(H,27,28)(H,32,33)(H4,20,21,22)
• InChIKey: JMXHFZLYOOBYKN-UHFFFAOYSA-N
• XLogP: -3.92
• TPSA: 272.55 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.57
LogP ≤ 5	-3.92
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 4-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-[(1-carboxy-2-hydroxypropyl)amino]-5-oxopentanoic acid?

The IUPAC name of 4-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-[(1-carboxy-2-hydroxypropyl)amino]-5-oxopentanoic acid (CID 18255000) is 4-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-[(1-carboxy-2-hydroxypropyl)amino]-5-oxopentanoic acid.

What is the SMILES notation for 4-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-[(1-carboxy-2-hydroxypropyl)amino]-5-oxopentanoic acid?

The canonical SMILES for 4-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-[(1-carboxy-2-hydroxypropyl)amino]-5-oxopentanoic acid is CC(O)C(NC(=O)C(CCC(=O)O)NC(=O)C(CCCN=C(N)N)NC(=O)C(N)CS)C(=O)O.

What is the InChIKey of 4-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-[(1-carboxy-2-hydroxypropyl)amino]-5-oxopentanoic acid?

The InChIKey is JMXHFZLYOOBYKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N7O8S/c1-8(26)13(17(32)33)25-16(31)11(4-5-12(27)28)24-15(30)10(3-2-6-22-18(20)21)23-14(29)9(19)7-34/h8-11,13,26,34H,2-7,19H2,1H3,(H,23,29)(H,24,30)(H,25,31)(H,27,28)(H,32,33)(H4,20,21,22).

What are the key properties of 4-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-[(1-carboxy-2-hydroxypropyl)amino]-5-oxopentanoic acid?

4-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-[(1-carboxy-2-hydroxypropyl)amino]-5-oxopentanoic acid has a molecular weight of 507.57 g/mol, XLogP of -3.92, 16 rotatable bonds, 10 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-[(1-carboxy-2-hydroxypropyl)amino]-5-oxopentanoic acid is sourced from PubChem (CID 18255000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).