2-[[6-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid;methane

C19H37N9O4 — CID 172875000

About 2-[[6-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid;methane

2-[[6-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid;methane (PubChem CID 172875000) has the molecular formula C19H37N9O4 and a molecular weight of 455.56 g/mol. Its IUPAC name is 2-[[6-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid;methane.

Molecular Properties

• Compound Name: 2-[[6-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid;methane
• PubChem CID: 172875000
• Molecular Formula: C19H37N9O4
• Molecular Weight: 455.56 g/mol
• Exact Mass: 455.30
• IUPAC Name: 2-[[6-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid;methane
• SMILES: C.NCCCCC(NC(=O)C(N)CCCN=C(N)N)C(=O)NC(Cc1cnc[nH]1)C(=O)O
• InChI: InChI=1S/C18H33N9O4.CH4/c19-6-2-1-5-13(26-15(28)12(20)4-3-7-24-18(21)22)16(29)27-14(17(30)31)8-11-9-23-10-25-11;/h9-10,12-14H,1-8,19-20H2,(H,23,25)(H,26,28)(H,27,29)(H,30,31)(H4,21,22,24);1H4
• InChIKey: KLEVVYJNMZONCP-UHFFFAOYSA-N
• XLogP: -1.85
• TPSA: 240.62 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.56
LogP ≤ 5	-1.85
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'}

Frequently Asked Questions

What is the IUPAC name of 2-[[6-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid;methane?

The IUPAC name of 2-[[6-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid;methane (CID 172875000) is 2-[[6-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid;methane.

What is the SMILES notation for 2-[[6-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid;methane?

The canonical SMILES for 2-[[6-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid;methane is C.NCCCCC(NC(=O)C(N)CCCN=C(N)N)C(=O)NC(Cc1cnc[nH]1)C(=O)O.

What is the InChIKey of 2-[[6-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid;methane?

The InChIKey is KLEVVYJNMZONCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N9O4.CH4/c19-6-2-1-5-13(26-15(28)12(20)4-3-7-24-18(21)22)16(29)27-14(17(30)31)8-11-9-23-10-25-11;/h9-10,12-14H,1-8,19-20H2,(H,23,25)(H,26,28)(H,27,29)(H,30,31)(H4,21,22,24);1H4.

What are the key properties of 2-[[6-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid;methane?

2-[[6-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid;methane has a molecular weight of 455.56 g/mol, XLogP of -1.85, 15 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid;methane is sourced from PubChem (CID 172875000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).