benzyl N-[(2S)-2-[(2R,3R)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-methyl-1-oxononan-3-yl]oxypropyl]carbamate

C31H48N2O6S — CID 155628371

About benzyl N-[(2S)-2-[(2R,3R)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-methyl-1-oxononan-3-yl]oxypropyl]carbamate

benzyl N-[(2S)-2-[(2R,3R)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-methyl-1-oxononan-3-yl]oxypropyl]carbamate (PubChem CID 155628371) has the molecular formula C31H48N2O6S and a molecular weight of 576.80 g/mol. Its IUPAC name is benzyl N-[(2S)-2-[(2R,3R)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-methyl-1-oxononan-3-yl]oxypropyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2S)-2-[(2R,3R)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-methyl-1-oxononan-3-yl]oxypropyl]carbamate
• PubChem CID: 155628371
• Molecular Formula: C31H48N2O6S
• Molecular Weight: 576.80 g/mol
• Exact Mass: 576.32
• IUPAC Name: benzyl N-[(2S)-2-[(2R,3R)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-methyl-1-oxononan-3-yl]oxypropyl]carbamate
• SMILES: CCCCCC[C@@H](O[C@@H](C)CNC(=O)OCc1ccccc1)[C@@H](C)C(=O)N1[C@H]2C[C@@H]3CC[C@@]2(CS1(=O)=O)C3(C)C
• InChI: InChI=1S/C31H48N2O6S/c1-6-7-8-12-15-26(39-22(2)19-32-29(35)38-20-24-13-10-9-11-14-24)23(3)28(34)33-27-18-25-16-17-31(27,30(25,4)5)21-40(33,36)37/h9-11,13-14,22-23,25-27H,6-8,12,15-21H2,1-5H3,(H,32,35)/t22-,23+,25-,26+,27-,31-/m0/s1
• InChIKey: FSSWERFZINAQIT-STMFYMRRSA-N
• XLogP: 5.66
• TPSA: 102.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.80
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-2-[(2R,3R)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-methyl-1-oxononan-3-yl]oxypropyl]carbamate?

The IUPAC name of benzyl N-[(2S)-2-[(2R,3R)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-methyl-1-oxononan-3-yl]oxypropyl]carbamate (CID 155628371) is benzyl N-[(2S)-2-[(2R,3R)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-methyl-1-oxononan-3-yl]oxypropyl]carbamate.

What is the SMILES notation for benzyl N-[(2S)-2-[(2R,3R)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-methyl-1-oxononan-3-yl]oxypropyl]carbamate?

The canonical SMILES for benzyl N-[(2S)-2-[(2R,3R)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-methyl-1-oxononan-3-yl]oxypropyl]carbamate is CCCCCC[C@@H](O[C@@H](C)CNC(=O)OCc1ccccc1)[C@@H](C)C(=O)N1[C@H]2C[C@@H]3CC[C@@]2(CS1(=O)=O)C3(C)C.

What is the InChIKey of benzyl N-[(2S)-2-[(2R,3R)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-methyl-1-oxononan-3-yl]oxypropyl]carbamate?

The InChIKey is FSSWERFZINAQIT-STMFYMRRSA-N. The full InChI is InChI=1S/C31H48N2O6S/c1-6-7-8-12-15-26(39-22(2)19-32-29(35)38-20-24-13-10-9-11-14-24)23(3)28(34)33-27-18-25-16-17-31(27,30(25,4)5)21-40(33,36)37/h9-11,13-14,22-23,25-27H,6-8,12,15-21H2,1-5H3,(H,32,35)/t22-,23+,25-,26+,27-,31-/m0/s1.

What are the key properties of benzyl N-[(2S)-2-[(2R,3R)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-methyl-1-oxononan-3-yl]oxypropyl]carbamate?

benzyl N-[(2S)-2-[(2R,3R)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-methyl-1-oxononan-3-yl]oxypropyl]carbamate has a molecular weight of 576.80 g/mol, XLogP of 5.66, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S)-2-[(2R,3R)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-methyl-1-oxononan-3-yl]oxypropyl]carbamate is sourced from PubChem (CID 155628371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).