methyl N-[3-[[3-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1,3,8-triazaspiro[4.5]dec-2-ene-8-carbonyl]phenyl]sulfonylamino]propyl]-N-propylcarbamate

C27H37ClN10O6S — CID 150142780

About methyl N-[3-[[3-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1,3,8-triazaspiro[4.5]dec-2-ene-8-carbonyl]phenyl]sulfonylamino]propyl]-N-propylcarbamate

methyl N-[3-[[3-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1,3,8-triazaspiro[4.5]dec-2-ene-8-carbonyl]phenyl]sulfonylamino]propyl]-N-propylcarbamate (PubChem CID 150142780) has the molecular formula C27H37ClN10O6S and a molecular weight of 665.18 g/mol. Its IUPAC name is methyl N-[3-[[3-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1,3,8-triazaspiro[4.5]dec-2-ene-8-carbonyl]phenyl]sulfonylamino]propyl]-N-propylcarbamate.

Molecular Properties

• Compound Name: methyl N-[3-[[3-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1,3,8-triazaspiro[4.5]dec-2-ene-8-carbonyl]phenyl]sulfonylamino]propyl]-N-propylcarbamate
• PubChem CID: 150142780
• Molecular Formula: C27H37ClN10O6S
• Molecular Weight: 665.18 g/mol
• Exact Mass: 664.23
• IUPAC Name: methyl N-[3-[[3-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1,3,8-triazaspiro[4.5]dec-2-ene-8-carbonyl]phenyl]sulfonylamino]propyl]-N-propylcarbamate
• SMILES: CCCN(CCCNS(=O)(=O)c1cccc(C(=O)N2CCC3(CC2)CN=C(NC(=O)c2nc(Cl)c(N)nc2N)N3)c1)C(=O)OC
• InChI: InChI=1S/C27H37ClN10O6S/c1-3-11-38(26(41)44-2)12-5-10-32-45(42,43)18-7-4-6-17(15-18)24(40)37-13-8-27(9-14-37)16-31-25(36-27)35-23(39)19-21(29)34-22(30)20(28)33-19/h4,6-7,15,32H,3,5,8-14,16H2,1-2H3,(H4,29,30,34)(H2,31,35,36,39)
• InChIKey: FDQBBRYRFUGGOC-UHFFFAOYSA-N
• XLogP: 0.81
• TPSA: 227.33 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.18
LogP ≤ 5	0.81
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[3-[[3-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1,3,8-triazaspiro[4.5]dec-2-ene-8-carbonyl]phenyl]sulfonylamino]propyl]-N-propylcarbamate?

The IUPAC name of methyl N-[3-[[3-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1,3,8-triazaspiro[4.5]dec-2-ene-8-carbonyl]phenyl]sulfonylamino]propyl]-N-propylcarbamate (CID 150142780) is methyl N-[3-[[3-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1,3,8-triazaspiro[4.5]dec-2-ene-8-carbonyl]phenyl]sulfonylamino]propyl]-N-propylcarbamate.

What is the SMILES notation for methyl N-[3-[[3-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1,3,8-triazaspiro[4.5]dec-2-ene-8-carbonyl]phenyl]sulfonylamino]propyl]-N-propylcarbamate?

The canonical SMILES for methyl N-[3-[[3-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1,3,8-triazaspiro[4.5]dec-2-ene-8-carbonyl]phenyl]sulfonylamino]propyl]-N-propylcarbamate is CCCN(CCCNS(=O)(=O)c1cccc(C(=O)N2CCC3(CC2)CN=C(NC(=O)c2nc(Cl)c(N)nc2N)N3)c1)C(=O)OC.

What is the InChIKey of methyl N-[3-[[3-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1,3,8-triazaspiro[4.5]dec-2-ene-8-carbonyl]phenyl]sulfonylamino]propyl]-N-propylcarbamate?

The InChIKey is FDQBBRYRFUGGOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37ClN10O6S/c1-3-11-38(26(41)44-2)12-5-10-32-45(42,43)18-7-4-6-17(15-18)24(40)37-13-8-27(9-14-37)16-31-25(36-27)35-23(39)19-21(29)34-22(30)20(28)33-19/h4,6-7,15,32H,3,5,8-14,16H2,1-2H3,(H4,29,30,34)(H2,31,35,36,39).

What are the key properties of methyl N-[3-[[3-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1,3,8-triazaspiro[4.5]dec-2-ene-8-carbonyl]phenyl]sulfonylamino]propyl]-N-propylcarbamate?

methyl N-[3-[[3-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1,3,8-triazaspiro[4.5]dec-2-ene-8-carbonyl]phenyl]sulfonylamino]propyl]-N-propylcarbamate has a molecular weight of 665.18 g/mol, XLogP of 0.81, 10 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[3-[[3-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1,3,8-triazaspiro[4.5]dec-2-ene-8-carbonyl]phenyl]sulfonylamino]propyl]-N-propylcarbamate is sourced from PubChem (CID 150142780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).