3-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-[[1-(1-carboxyethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid

C16H29N7O7S — CID 18241789

About 3-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-[[1-(1-carboxyethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid

3-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-[[1-(1-carboxyethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 18241789) has the molecular formula C16H29N7O7S and a molecular weight of 463.52 g/mol. Its IUPAC name is 3-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-[[1-(1-carboxyethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 3-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-[[1-(1-carboxyethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid
• PubChem CID: 18241789
• Molecular Formula: C16H29N7O7S
• Molecular Weight: 463.52 g/mol
• Exact Mass: 463.18
• IUPAC Name: 3-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-[[1-(1-carboxyethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid
• SMILES: CC(NC(=O)C(CS)NC(=O)C(CC(=O)O)NC(=O)C(N)CCCN=C(N)N)C(=O)O
• InChI: InChI=1S/C16H29N7O7S/c1-7(15(29)30)21-14(28)10(6-31)23-13(27)9(5-11(24)25)22-12(26)8(17)3-2-4-20-16(18)19/h7-10,31H,2-6,17H2,1H3,(H,21,28)(H,22,26)(H,23,27)(H,24,25)(H,29,30)(H4,18,19,20)
• InChIKey: DCNLNYGXHIAMLL-UHFFFAOYSA-N
• XLogP: -3.67
• TPSA: 252.32 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.52
LogP ≤ 5	-3.67
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 3-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-[[1-(1-carboxyethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid?

The IUPAC name of 3-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-[[1-(1-carboxyethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid (CID 18241789) is 3-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-[[1-(1-carboxyethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 3-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-[[1-(1-carboxyethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid?

The canonical SMILES for 3-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-[[1-(1-carboxyethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid is CC(NC(=O)C(CS)NC(=O)C(CC(=O)O)NC(=O)C(N)CCCN=C(N)N)C(=O)O.

What is the InChIKey of 3-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-[[1-(1-carboxyethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid?

The InChIKey is DCNLNYGXHIAMLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N7O7S/c1-7(15(29)30)21-14(28)10(6-31)23-13(27)9(5-11(24)25)22-12(26)8(17)3-2-4-20-16(18)19/h7-10,31H,2-6,17H2,1H3,(H,21,28)(H,22,26)(H,23,27)(H,24,25)(H,29,30)(H4,18,19,20).

What are the key properties of 3-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-[[1-(1-carboxyethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid?

3-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-[[1-(1-carboxyethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 463.52 g/mol, XLogP of -3.67, 14 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-[[1-(1-carboxyethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18241789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).