2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]acetic acid

C17H33N7O5S — CID 18255071

About 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]acetic acid

2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]acetic acid (PubChem CID 18255071) has the molecular formula C17H33N7O5S and a molecular weight of 447.56 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]acetic acid
• PubChem CID: 18255071
• Molecular Formula: C17H33N7O5S
• Molecular Weight: 447.56 g/mol
• Exact Mass: 447.23
• IUPAC Name: 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]acetic acid
• SMILES: CCC(C)C(NC(=O)C(CCCN=C(N)N)NC(=O)C(N)CS)C(=O)NCC(=O)O
• InChI: InChI=1S/C17H33N7O5S/c1-3-9(2)13(16(29)22-7-12(25)26)24-15(28)11(5-4-6-21-17(19)20)23-14(27)10(18)8-30/h9-11,13,30H,3-8,18H2,1-2H3,(H,22,29)(H,23,27)(H,24,28)(H,25,26)(H4,19,20,21)
• InChIKey: YBDDBPCJCJOWGG-UHFFFAOYSA-N
• XLogP: -2.49
• TPSA: 215.02 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.56
LogP ≤ 5	-2.49
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	7

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-3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]acetic acid?

The IUPAC name of 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]acetic acid (CID 18255071) is 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]acetic acid.

What is the SMILES notation for 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]acetic acid?

The canonical SMILES for 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]acetic acid is CCC(C)C(NC(=O)C(CCCN=C(N)N)NC(=O)C(N)CS)C(=O)NCC(=O)O.

What is the InChIKey of 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]acetic acid?

The InChIKey is YBDDBPCJCJOWGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N7O5S/c1-3-9(2)13(16(29)22-7-12(25)26)24-15(28)11(5-4-6-21-17(19)20)23-14(27)10(18)8-30/h9-11,13,30H,3-8,18H2,1-2H3,(H,22,29)(H,23,27)(H,24,28)(H,25,26)(H4,19,20,21).

What are the key properties of 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]acetic acid?

2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]acetic acid has a molecular weight of 447.56 g/mol, XLogP of -2.49, 14 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]acetic acid is sourced from PubChem (CID 18255071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).