2-[[2-[[4-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

C18H33N9O7S — CID 22701449

About 2-[[2-[[4-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

2-[[2-[[4-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 22701449) has the molecular formula C18H33N9O7S and a molecular weight of 519.59 g/mol. Its IUPAC name is 2-[[2-[[4-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[4-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• PubChem CID: 22701449
• Molecular Formula: C18H33N9O7S
• Molecular Weight: 519.59 g/mol
• Exact Mass: 519.22
• IUPAC Name: 2-[[2-[[4-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• SMILES: NC(=O)CCC(N)C(=O)NC(CC(N)=O)C(=O)NC(CS)C(=O)NC(CCCN=C(N)N)C(=O)O
• InChI: InChI=1S/C18H33N9O7S/c19-8(3-4-12(20)28)14(30)26-10(6-13(21)29)15(31)27-11(7-35)16(32)25-9(17(33)34)2-1-5-24-18(22)23/h8-11,35H,1-7,19H2,(H2,20,28)(H2,21,29)(H,25,32)(H,26,30)(H,27,31)(H,33,34)(H4,22,23,24)
• InChIKey: QSUKHACSJXTJPH-UHFFFAOYSA-N
• XLogP: -5.02
• TPSA: 301.20 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.59
LogP ≤ 5	-5.02
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-[[4-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The IUPAC name of 2-[[2-[[4-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid (CID 22701449) is 2-[[2-[[4-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

What is the SMILES notation for 2-[[2-[[4-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The canonical SMILES for 2-[[2-[[4-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid is NC(=O)CCC(N)C(=O)NC(CC(N)=O)C(=O)NC(CS)C(=O)NC(CCCN=C(N)N)C(=O)O.

What is the InChIKey of 2-[[2-[[4-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The InChIKey is QSUKHACSJXTJPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N9O7S/c19-8(3-4-12(20)28)14(30)26-10(6-13(21)29)15(31)27-11(7-35)16(32)25-9(17(33)34)2-1-5-24-18(22)23/h8-11,35H,1-7,19H2,(H2,20,28)(H2,21,29)(H,25,32)(H,26,30)(H,27,31)(H,33,34)(H4,22,23,24).

What are the key properties of 2-[[2-[[4-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

2-[[2-[[4-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 519.59 g/mol, XLogP of -5.02, 17 rotatable bonds, 10 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[4-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 22701449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).