N'-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-N-[N'-[3-(2-amino-1,3-thiazol-5-yl)propyl]carbamimidoyl]decanediamide

C25H42N10O2S2 — CID 56954513

About N'-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-N-[N'-[3-(2-amino-1,3-thiazol-5-yl)propyl]carbamimidoyl]decanediamide

N'-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-N-[N'-[3-(2-amino-1,3-thiazol-5-yl)propyl]carbamimidoyl]decanediamide (PubChem CID 56954513) has the molecular formula C25H42N10O2S2 and a molecular weight of 578.81 g/mol. Its IUPAC name is N'-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-N-[N'-[3-(2-amino-1,3-thiazol-5-yl)propyl]carbamimidoyl]decanediamide.

Molecular Properties

• Compound Name: N'-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-N-[N'-[3-(2-amino-1,3-thiazol-5-yl)propyl]carbamimidoyl]decanediamide
• PubChem CID: 56954513
• Molecular Formula: C25H42N10O2S2
• Molecular Weight: 578.81 g/mol
• Exact Mass: 578.29
• IUPAC Name: N'-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-N-[N'-[3-(2-amino-1,3-thiazol-5-yl)propyl]carbamimidoyl]decanediamide
• SMILES: Cc1nc(N)sc1CCC/N=C(\N)NC(=O)CCCCCCCCC(=O)N/C(N)=N/CCCc1cnc(N)s1
• InChI: InChI=1S/C25H42N10O2S2/c1-17-19(39-25(29)33-17)11-9-15-31-23(27)35-21(37)13-7-5-3-2-4-6-12-20(36)34-22(26)30-14-8-10-18-16-32-24(28)38-18/h16H,2-15H2,1H3,(H2,28,32)(H2,29,33)(H3,26,30,34,36)(H3,27,31,35,37)
• InChIKey: HYXYTRGSUZNOIN-UHFFFAOYSA-N
• XLogP: 2.62
• TPSA: 212.78 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.81
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

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 N'-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-N-[N'-[3-(2-amino-1,3-thiazol-5-yl)propyl]carbamimidoyl]decanediamide?

The IUPAC name of N'-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-N-[N'-[3-(2-amino-1,3-thiazol-5-yl)propyl]carbamimidoyl]decanediamide (CID 56954513) is N'-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-N-[N'-[3-(2-amino-1,3-thiazol-5-yl)propyl]carbamimidoyl]decanediamide.

What is the SMILES notation for N'-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-N-[N'-[3-(2-amino-1,3-thiazol-5-yl)propyl]carbamimidoyl]decanediamide?

The canonical SMILES for N'-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-N-[N'-[3-(2-amino-1,3-thiazol-5-yl)propyl]carbamimidoyl]decanediamide is Cc1nc(N)sc1CCC/N=C(\N)NC(=O)CCCCCCCCC(=O)N/C(N)=N/CCCc1cnc(N)s1.

What is the InChIKey of N'-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-N-[N'-[3-(2-amino-1,3-thiazol-5-yl)propyl]carbamimidoyl]decanediamide?

The InChIKey is HYXYTRGSUZNOIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42N10O2S2/c1-17-19(39-25(29)33-17)11-9-15-31-23(27)35-21(37)13-7-5-3-2-4-6-12-20(36)34-22(26)30-14-8-10-18-16-32-24(28)38-18/h16H,2-15H2,1H3,(H2,28,32)(H2,29,33)(H3,26,30,34,36)(H3,27,31,35,37).

What are the key properties of N'-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-N-[N'-[3-(2-amino-1,3-thiazol-5-yl)propyl]carbamimidoyl]decanediamide?

N'-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-N-[N'-[3-(2-amino-1,3-thiazol-5-yl)propyl]carbamimidoyl]decanediamide has a molecular weight of 578.81 g/mol, XLogP of 2.62, 17 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-N-[N'-[3-(2-amino-1,3-thiazol-5-yl)propyl]carbamimidoyl]decanediamide is sourced from PubChem (CID 56954513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).