2-(methylamino)-N-[phenyl(2H-tetrazol-5-yl)methyl]acetamide;2-methylpropyl N-[1-cyclohexyl-2-[3-(2,3-dioxoheptan-4-ylcarbamoyl)-6,10-dithia-2-azaspiro[4.5]decan-2-yl]-2-oxoethyl]carbamate

C39H59N9O7S2 — CID 159025754

About 2-(methylamino)-N-[phenyl(2H-tetrazol-5-yl)methyl]acetamide;2-methylpropyl N-[1-cyclohexyl-2-[3-(2,3-dioxoheptan-4-ylcarbamoyl)-6,10-dithia-2-azaspiro[4.5]decan-2-yl]-2-oxoethyl]carbamate

2-(methylamino)-N-[phenyl(2H-tetrazol-5-yl)methyl]acetamide;2-methylpropyl N-[1-cyclohexyl-2-[3-(2,3-dioxoheptan-4-ylcarbamoyl)-6,10-dithia-2-azaspiro[4.5]decan-2-yl]-2-oxoethyl]carbamate (PubChem CID 159025754) has the molecular formula C39H59N9O7S2 and a molecular weight of 830.09 g/mol. Its IUPAC name is 2-(methylamino)-N-[phenyl(2H-tetrazol-5-yl)methyl]acetamide;2-methylpropyl N-[1-cyclohexyl-2-[3-(2,3-dioxoheptan-4-ylcarbamoyl)-6,10-dithia-2-azaspiro[4.5]decan-2-yl]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: 2-(methylamino)-N-[phenyl(2H-tetrazol-5-yl)methyl]acetamide;2-methylpropyl N-[1-cyclohexyl-2-[3-(2,3-dioxoheptan-4-ylcarbamoyl)-6,10-dithia-2-azaspiro[4.5]decan-2-yl]-2-oxoethyl]carbamate
• PubChem CID: 159025754
• Molecular Formula: C39H59N9O7S2
• Molecular Weight: 830.09 g/mol
• Exact Mass: 829.40
• IUPAC Name: 2-(methylamino)-N-[phenyl(2H-tetrazol-5-yl)methyl]acetamide;2-methylpropyl N-[1-cyclohexyl-2-[3-(2,3-dioxoheptan-4-ylcarbamoyl)-6,10-dithia-2-azaspiro[4.5]decan-2-yl]-2-oxoethyl]carbamate
• SMILES: CCCC(NC(=O)C1CC2(CN1C(=O)C(NC(=O)OCC(C)C)C1CCCCC1)SCCCS2)C(=O)C(C)=O.CNCC(=O)NC(c1ccccc1)c1nn[nH]n1
• InChI: InChI=1S/C28H45N3O6S2.C11H14N6O/c1-5-10-21(24(33)19(4)32)29-25(34)22-15-28(38-13-9-14-39-28)17-31(22)26(35)23(20-11-7-6-8-12-20)30-27(36)37-16-18(2)3;1-12-7-9(18)13-10(11-14-16-17-15-11)8-5-3-2-4-6-8/h18,20-23H,5-17H2,1-4H3,(H,29,34)(H,30,36);2-6,10,12H,7H2,1H3,(H,13,18)(H,14,15,16,17)
• InChIKey: JUGIVSBUXCPJBF-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 217.47 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	830.09
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)-N-[phenyl(2H-tetrazol-5-yl)methyl]acetamide;2-methylpropyl N-[1-cyclohexyl-2-[3-(2,3-dioxoheptan-4-ylcarbamoyl)-6,10-dithia-2-azaspiro[4.5]decan-2-yl]-2-oxoethyl]carbamate?

The IUPAC name of 2-(methylamino)-N-[phenyl(2H-tetrazol-5-yl)methyl]acetamide;2-methylpropyl N-[1-cyclohexyl-2-[3-(2,3-dioxoheptan-4-ylcarbamoyl)-6,10-dithia-2-azaspiro[4.5]decan-2-yl]-2-oxoethyl]carbamate (CID 159025754) is 2-(methylamino)-N-[phenyl(2H-tetrazol-5-yl)methyl]acetamide;2-methylpropyl N-[1-cyclohexyl-2-[3-(2,3-dioxoheptan-4-ylcarbamoyl)-6,10-dithia-2-azaspiro[4.5]decan-2-yl]-2-oxoethyl]carbamate.

What is the SMILES notation for 2-(methylamino)-N-[phenyl(2H-tetrazol-5-yl)methyl]acetamide;2-methylpropyl N-[1-cyclohexyl-2-[3-(2,3-dioxoheptan-4-ylcarbamoyl)-6,10-dithia-2-azaspiro[4.5]decan-2-yl]-2-oxoethyl]carbamate?

The canonical SMILES for 2-(methylamino)-N-[phenyl(2H-tetrazol-5-yl)methyl]acetamide;2-methylpropyl N-[1-cyclohexyl-2-[3-(2,3-dioxoheptan-4-ylcarbamoyl)-6,10-dithia-2-azaspiro[4.5]decan-2-yl]-2-oxoethyl]carbamate is CCCC(NC(=O)C1CC2(CN1C(=O)C(NC(=O)OCC(C)C)C1CCCCC1)SCCCS2)C(=O)C(C)=O.CNCC(=O)NC(c1ccccc1)c1nn[nH]n1.

What is the InChIKey of 2-(methylamino)-N-[phenyl(2H-tetrazol-5-yl)methyl]acetamide;2-methylpropyl N-[1-cyclohexyl-2-[3-(2,3-dioxoheptan-4-ylcarbamoyl)-6,10-dithia-2-azaspiro[4.5]decan-2-yl]-2-oxoethyl]carbamate?

The InChIKey is JUGIVSBUXCPJBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H45N3O6S2.C11H14N6O/c1-5-10-21(24(33)19(4)32)29-25(34)22-15-28(38-13-9-14-39-28)17-31(22)26(35)23(20-11-7-6-8-12-20)30-27(36)37-16-18(2)3;1-12-7-9(18)13-10(11-14-16-17-15-11)8-5-3-2-4-6-8/h18,20-23H,5-17H2,1-4H3,(H,29,34)(H,30,36);2-6,10,12H,7H2,1H3,(H,13,18)(H,14,15,16,17).

What are the key properties of 2-(methylamino)-N-[phenyl(2H-tetrazol-5-yl)methyl]acetamide;2-methylpropyl N-[1-cyclohexyl-2-[3-(2,3-dioxoheptan-4-ylcarbamoyl)-6,10-dithia-2-azaspiro[4.5]decan-2-yl]-2-oxoethyl]carbamate?

2-(methylamino)-N-[phenyl(2H-tetrazol-5-yl)methyl]acetamide;2-methylpropyl N-[1-cyclohexyl-2-[3-(2,3-dioxoheptan-4-ylcarbamoyl)-6,10-dithia-2-azaspiro[4.5]decan-2-yl]-2-oxoethyl]carbamate has a molecular weight of 830.09 g/mol, XLogP of 3.55, 16 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(methylamino)-N-[phenyl(2H-tetrazol-5-yl)methyl]acetamide;2-methylpropyl N-[1-cyclohexyl-2-[3-(2,3-dioxoheptan-4-ylcarbamoyl)-6,10-dithia-2-azaspiro[4.5]decan-2-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 159025754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).