2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid

C19H33N9O5S — CID 19996749

About 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid

2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid (PubChem CID 19996749) has the molecular formula C19H33N9O5S and a molecular weight of 499.60 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid
• PubChem CID: 19996749
• Molecular Formula: C19H33N9O5S
• Molecular Weight: 499.60 g/mol
• Exact Mass: 499.23
• IUPAC Name: 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid
• SMILES: CSCCC(N)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)O
• InChI: InChI=1S/C19H33N9O5S/c1-34-6-4-12(20)16(31)28-14(7-11-8-23-10-26-11)18(33)27-13(3-2-5-24-19(21)22)17(32)25-9-15(29)30/h8,10,12-14H,2-7,9,20H2,1H3,(H,23,26)(H,25,32)(H,27,33)(H,28,31)(H,29,30)(H4,21,22,24)
• InChIKey: LTXGUZDQEDXEBI-UHFFFAOYSA-N
• XLogP: -2.74
• TPSA: 243.70 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.60
LogP ≤ 5	-2.74
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-4-methylsulfanylbutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid?

The IUPAC name of 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid (CID 19996749) is 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid.

What is the SMILES notation for 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid?

The canonical SMILES for 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid is CSCCC(N)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)O.

What is the InChIKey of 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid?

The InChIKey is LTXGUZDQEDXEBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N9O5S/c1-34-6-4-12(20)16(31)28-14(7-11-8-23-10-26-11)18(33)27-13(3-2-5-24-19(21)22)17(32)25-9-15(29)30/h8,10,12-14H,2-7,9,20H2,1H3,(H,23,26)(H,25,32)(H,27,33)(H,28,31)(H,29,30)(H4,21,22,24).

What are the key properties of 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid?

2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid has a molecular weight of 499.60 g/mol, XLogP of -2.74, 16 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-4-methylsulfanylbutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid is sourced from PubChem (CID 19996749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).