2-[[2-[[4-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

C21H36N10O6 — CID 18493810

About 2-[[2-[[4-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

2-[[2-[[4-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 18493810) has the molecular formula C21H36N10O6 and a molecular weight of 524.58 g/mol. Its IUPAC name is 2-[[2-[[4-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[4-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• PubChem CID: 18493810
• Molecular Formula: C21H36N10O6
• Molecular Weight: 524.58 g/mol
• Exact Mass: 524.28
• IUPAC Name: 2-[[2-[[4-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• SMILES: CC(C)C(NC(=O)C(CC(N)=O)NC(=O)C(N)Cc1cnc[nH]1)C(=O)NC(CCCN=C(N)N)C(=O)O
• InChI: InChI=1S/C21H36N10O6/c1-10(2)16(19(35)29-13(20(36)37)4-3-5-27-21(24)25)31-18(34)14(7-15(23)32)30-17(33)12(22)6-11-8-26-9-28-11/h8-10,12-14,16H,3-7,22H2,1-2H3,(H2,23,32)(H,26,28)(H,29,35)(H,30,33)(H,31,34)(H,36,37)(H4,24,25,27)
• InChIKey: RQETWSMQVUOMTR-UHFFFAOYSA-N
• XLogP: -3.60
• TPSA: 286.79 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.58
LogP ≤ 5	-3.60
H-Bond Donors ≤ 5	9
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-[[4-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The IUPAC name of 2-[[2-[[4-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid (CID 18493810) is 2-[[2-[[4-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

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

The canonical SMILES for 2-[[2-[[4-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid is CC(C)C(NC(=O)C(CC(N)=O)NC(=O)C(N)Cc1cnc[nH]1)C(=O)NC(CCCN=C(N)N)C(=O)O.

What is the InChIKey of 2-[[2-[[4-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The InChIKey is RQETWSMQVUOMTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N10O6/c1-10(2)16(19(35)29-13(20(36)37)4-3-5-27-21(24)25)31-18(34)14(7-15(23)32)30-17(33)12(22)6-11-8-26-9-28-11/h8-10,12-14,16H,3-7,22H2,1-2H3,(H2,23,32)(H,26,28)(H,29,35)(H,30,33)(H,31,34)(H,36,37)(H4,24,25,27).

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

2-[[2-[[4-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 524.58 g/mol, XLogP of -3.60, 16 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[4-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 18493810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).