N-[[methyl-[3-[3-[2,4,6-trioxo-3,5-bis(3-sulfanylpropyl)-1,3,5-triazinan-1-yl]propylsulfanyl]propyl]carbamoyl]-(3-sulfanylpropyl)carbamoyl]-N-(3-sulfanylpropyl)formamide

C25H44N6O6S5 — CID 144628562

About N-[[methyl-[3-[3-[2,4,6-trioxo-3,5-bis(3-sulfanylpropyl)-1,3,5-triazinan-1-yl]propylsulfanyl]propyl]carbamoyl]-(3-sulfanylpropyl)carbamoyl]-N-(3-sulfanylpropyl)formamide

N-[[methyl-[3-[3-[2,4,6-trioxo-3,5-bis(3-sulfanylpropyl)-1,3,5-triazinan-1-yl]propylsulfanyl]propyl]carbamoyl]-(3-sulfanylpropyl)carbamoyl]-N-(3-sulfanylpropyl)formamide (PubChem CID 144628562) has the molecular formula C25H44N6O6S5 and a molecular weight of 685.00 g/mol. Its IUPAC name is N-[[methyl-[3-[3-[2,4,6-trioxo-3,5-bis(3-sulfanylpropyl)-1,3,5-triazinan-1-yl]propylsulfanyl]propyl]carbamoyl]-(3-sulfanylpropyl)carbamoyl]-N-(3-sulfanylpropyl)formamide.

Molecular Properties

• Compound Name: N-[[methyl-[3-[3-[2,4,6-trioxo-3,5-bis(3-sulfanylpropyl)-1,3,5-triazinan-1-yl]propylsulfanyl]propyl]carbamoyl]-(3-sulfanylpropyl)carbamoyl]-N-(3-sulfanylpropyl)formamide
• PubChem CID: 144628562
• Molecular Formula: C25H44N6O6S5
• Molecular Weight: 685.00 g/mol
• Exact Mass: 684.19
• IUPAC Name: N-[[methyl-[3-[3-[2,4,6-trioxo-3,5-bis(3-sulfanylpropyl)-1,3,5-triazinan-1-yl]propylsulfanyl]propyl]carbamoyl]-(3-sulfanylpropyl)carbamoyl]-N-(3-sulfanylpropyl)formamide
• SMILES: CN(CCCSCCCn1c(=O)n(CCCS)c(=O)n(CCCS)c1=O)C(=O)N(CCCS)C(=O)N(C=O)CCCS
• InChI: InChI=1S/C25H44N6O6S5/c1-26(21(33)28(10-3-15-39)22(34)27(20-32)9-2-14-38)8-6-18-42-19-7-13-31-24(36)29(11-4-16-40)23(35)30(25(31)37)12-5-17-41/h20,38-41H,2-19H2,1H3
• InChIKey: ZVKGJMQODQUIFN-UHFFFAOYSA-N
• XLogP: 1.90
• TPSA: 126.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 21
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.00
LogP ≤ 5	1.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[methyl-[3-[3-[2,4,6-trioxo-3,5-bis(3-sulfanylpropyl)-1,3,5-triazinan-1-yl]propylsulfanyl]propyl]carbamoyl]-(3-sulfanylpropyl)carbamoyl]-N-(3-sulfanylpropyl)formamide?

The IUPAC name of N-[[methyl-[3-[3-[2,4,6-trioxo-3,5-bis(3-sulfanylpropyl)-1,3,5-triazinan-1-yl]propylsulfanyl]propyl]carbamoyl]-(3-sulfanylpropyl)carbamoyl]-N-(3-sulfanylpropyl)formamide (CID 144628562) is N-[[methyl-[3-[3-[2,4,6-trioxo-3,5-bis(3-sulfanylpropyl)-1,3,5-triazinan-1-yl]propylsulfanyl]propyl]carbamoyl]-(3-sulfanylpropyl)carbamoyl]-N-(3-sulfanylpropyl)formamide.

What is the SMILES notation for N-[[methyl-[3-[3-[2,4,6-trioxo-3,5-bis(3-sulfanylpropyl)-1,3,5-triazinan-1-yl]propylsulfanyl]propyl]carbamoyl]-(3-sulfanylpropyl)carbamoyl]-N-(3-sulfanylpropyl)formamide?

The canonical SMILES for N-[[methyl-[3-[3-[2,4,6-trioxo-3,5-bis(3-sulfanylpropyl)-1,3,5-triazinan-1-yl]propylsulfanyl]propyl]carbamoyl]-(3-sulfanylpropyl)carbamoyl]-N-(3-sulfanylpropyl)formamide is CN(CCCSCCCn1c(=O)n(CCCS)c(=O)n(CCCS)c1=O)C(=O)N(CCCS)C(=O)N(C=O)CCCS.

What is the InChIKey of N-[[methyl-[3-[3-[2,4,6-trioxo-3,5-bis(3-sulfanylpropyl)-1,3,5-triazinan-1-yl]propylsulfanyl]propyl]carbamoyl]-(3-sulfanylpropyl)carbamoyl]-N-(3-sulfanylpropyl)formamide?

The InChIKey is ZVKGJMQODQUIFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44N6O6S5/c1-26(21(33)28(10-3-15-39)22(34)27(20-32)9-2-14-38)8-6-18-42-19-7-13-31-24(36)29(11-4-16-40)23(35)30(25(31)37)12-5-17-41/h20,38-41H,2-19H2,1H3.

What are the key properties of N-[[methyl-[3-[3-[2,4,6-trioxo-3,5-bis(3-sulfanylpropyl)-1,3,5-triazinan-1-yl]propylsulfanyl]propyl]carbamoyl]-(3-sulfanylpropyl)carbamoyl]-N-(3-sulfanylpropyl)formamide?

N-[[methyl-[3-[3-[2,4,6-trioxo-3,5-bis(3-sulfanylpropyl)-1,3,5-triazinan-1-yl]propylsulfanyl]propyl]carbamoyl]-(3-sulfanylpropyl)carbamoyl]-N-(3-sulfanylpropyl)formamide has a molecular weight of 685.00 g/mol, XLogP of 1.90, 21 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[methyl-[3-[3-[2,4,6-trioxo-3,5-bis(3-sulfanylpropyl)-1,3,5-triazinan-1-yl]propylsulfanyl]propyl]carbamoyl]-(3-sulfanylpropyl)carbamoyl]-N-(3-sulfanylpropyl)formamide is sourced from PubChem (CID 144628562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).