2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]butanedioic acid

C21H39N7O7S — CID 18244335

About 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]butanedioic acid

2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]butanedioic acid (PubChem CID 18244335) has the molecular formula C21H39N7O7S and a molecular weight of 533.65 g/mol. Its IUPAC name is 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]butanedioic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]butanedioic acid
• PubChem CID: 18244335
• Molecular Formula: C21H39N7O7S
• Molecular Weight: 533.65 g/mol
• Exact Mass: 533.26
• IUPAC Name: 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]butanedioic acid
• SMILES: CCC(C)C(NC(=O)C(N)CCCN=C(N)N)C(=O)NC(CCSC)C(=O)NC(CC(=O)O)C(=O)O
• InChI: InChI=1S/C21H39N7O7S/c1-4-11(2)16(28-17(31)12(22)6-5-8-25-21(23)24)19(33)26-13(7-9-36-3)18(32)27-14(20(34)35)10-15(29)30/h11-14,16H,4-10,22H2,1-3H3,(H,26,33)(H,27,32)(H,28,31)(H,29,30)(H,34,35)(H4,23,24,25)
• InChIKey: UHVPMTDGCGFPIE-UHFFFAOYSA-N
• XLogP: -1.82
• TPSA: 252.32 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.65
LogP ≤ 5	-1.82
H-Bond Donors ≤ 5	8
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'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]butanedioic acid?

The IUPAC name of 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]butanedioic acid (CID 18244335) is 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]butanedioic acid.

What is the SMILES notation for 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]butanedioic acid?

The canonical SMILES for 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]butanedioic acid is CCC(C)C(NC(=O)C(N)CCCN=C(N)N)C(=O)NC(CCSC)C(=O)NC(CC(=O)O)C(=O)O.

What is the InChIKey of 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]butanedioic acid?

The InChIKey is UHVPMTDGCGFPIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39N7O7S/c1-4-11(2)16(28-17(31)12(22)6-5-8-25-21(23)24)19(33)26-13(7-9-36-3)18(32)27-14(20(34)35)10-15(29)30/h11-14,16H,4-10,22H2,1-3H3,(H,26,33)(H,27,32)(H,28,31)(H,29,30)(H,34,35)(H4,23,24,25).

What are the key properties of 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]butanedioic acid?

2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]butanedioic acid has a molecular weight of 533.65 g/mol, XLogP of -1.82, 18 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]butanedioic acid is sourced from PubChem (CID 18244335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).