4-[(2-amino-3-sulfanylpropanoyl)amino]-5-[[1-(1-carboxyethylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid

C17H31N7O7S — CID 18256501

About 4-[(2-amino-3-sulfanylpropanoyl)amino]-5-[[1-(1-carboxyethylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid

4-[(2-amino-3-sulfanylpropanoyl)amino]-5-[[1-(1-carboxyethylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 18256501) has the molecular formula C17H31N7O7S and a molecular weight of 477.54 g/mol. Its IUPAC name is 4-[(2-amino-3-sulfanylpropanoyl)amino]-5-[[1-(1-carboxyethylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 4-[(2-amino-3-sulfanylpropanoyl)amino]-5-[[1-(1-carboxyethylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 18256501
• Molecular Formula: C17H31N7O7S
• Molecular Weight: 477.54 g/mol
• Exact Mass: 477.20
• IUPAC Name: 4-[(2-amino-3-sulfanylpropanoyl)amino]-5-[[1-(1-carboxyethylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CC(NC(=O)C(CCCN=C(N)N)NC(=O)C(CCC(=O)O)NC(=O)C(N)CS)C(=O)O
• InChI: InChI=1S/C17H31N7O7S/c1-8(16(30)31)22-14(28)10(3-2-6-21-17(19)20)24-15(29)11(4-5-12(25)26)23-13(27)9(18)7-32/h8-11,32H,2-7,18H2,1H3,(H,22,28)(H,23,27)(H,24,29)(H,25,26)(H,30,31)(H4,19,20,21)
• InChIKey: TWXFITRWJMFDMH-UHFFFAOYSA-N
• XLogP: -3.28
• TPSA: 252.32 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.54
LogP ≤ 5	-3.28
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 4-[(2-amino-3-sulfanylpropanoyl)amino]-5-[[1-(1-carboxyethylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of 4-[(2-amino-3-sulfanylpropanoyl)amino]-5-[[1-(1-carboxyethylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid (CID 18256501) is 4-[(2-amino-3-sulfanylpropanoyl)amino]-5-[[1-(1-carboxyethylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 4-[(2-amino-3-sulfanylpropanoyl)amino]-5-[[1-(1-carboxyethylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

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

What is the InChIKey of 4-[(2-amino-3-sulfanylpropanoyl)amino]-5-[[1-(1-carboxyethylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is TWXFITRWJMFDMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N7O7S/c1-8(16(30)31)22-14(28)10(3-2-6-21-17(19)20)24-15(29)11(4-5-12(25)26)23-13(27)9(18)7-32/h8-11,32H,2-7,18H2,1H3,(H,22,28)(H,23,27)(H,24,29)(H,25,26)(H,30,31)(H4,19,20,21).

What are the key properties of 4-[(2-amino-3-sulfanylpropanoyl)amino]-5-[[1-(1-carboxyethylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

4-[(2-amino-3-sulfanylpropanoyl)amino]-5-[[1-(1-carboxyethylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 477.54 g/mol, XLogP of -3.28, 15 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2-amino-3-sulfanylpropanoyl)amino]-5-[[1-(1-carboxyethylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 18256501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).