tert-butyl (8S)-9-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-9-oxo-8-(phenylmethoxycarbonylamino)nonanoate

C31H46N2O7S — CID 10745979

About tert-butyl (8S)-9-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-9-oxo-8-(phenylmethoxycarbonylamino)nonanoate

tert-butyl (8S)-9-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-9-oxo-8-(phenylmethoxycarbonylamino)nonanoate (PubChem CID 10745979) has the molecular formula C31H46N2O7S and a molecular weight of 590.78 g/mol. Its IUPAC name is tert-butyl (8S)-9-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-9-oxo-8-(phenylmethoxycarbonylamino)nonanoate.

Molecular Properties

• Compound Name: tert-butyl (8S)-9-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-9-oxo-8-(phenylmethoxycarbonylamino)nonanoate
• PubChem CID: 10745979
• Molecular Formula: C31H46N2O7S
• Molecular Weight: 590.78 g/mol
• Exact Mass: 590.30
• IUPAC Name: tert-butyl (8S)-9-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-9-oxo-8-(phenylmethoxycarbonylamino)nonanoate
• SMILES: CC(C)(C)OC(=O)CCCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N1[C@@H]2C[C@H]3CC[C@]2(CS1(=O)=O)C3(C)C
• InChI: InChI=1S/C31H46N2O7S/c1-29(2,3)40-26(34)16-12-7-6-11-15-24(32-28(36)39-20-22-13-9-8-10-14-22)27(35)33-25-19-23-17-18-31(25,30(23,4)5)21-41(33,37)38/h8-10,13-14,23-25H,6-7,11-12,15-21H2,1-5H3,(H,32,36)/t23-,24+,25-,31-/m1/s1
• InChIKey: JLXUUNXNKHUZKW-XDAUYTPDSA-N
• XLogP: 5.33
• TPSA: 119.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.78
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (8S)-9-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-9-oxo-8-(phenylmethoxycarbonylamino)nonanoate?

The IUPAC name of tert-butyl (8S)-9-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-9-oxo-8-(phenylmethoxycarbonylamino)nonanoate (CID 10745979) is tert-butyl (8S)-9-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-9-oxo-8-(phenylmethoxycarbonylamino)nonanoate.

What is the SMILES notation for tert-butyl (8S)-9-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-9-oxo-8-(phenylmethoxycarbonylamino)nonanoate?

The canonical SMILES for tert-butyl (8S)-9-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-9-oxo-8-(phenylmethoxycarbonylamino)nonanoate is CC(C)(C)OC(=O)CCCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N1[C@@H]2C[C@H]3CC[C@]2(CS1(=O)=O)C3(C)C.

What is the InChIKey of tert-butyl (8S)-9-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-9-oxo-8-(phenylmethoxycarbonylamino)nonanoate?

The InChIKey is JLXUUNXNKHUZKW-XDAUYTPDSA-N. The full InChI is InChI=1S/C31H46N2O7S/c1-29(2,3)40-26(34)16-12-7-6-11-15-24(32-28(36)39-20-22-13-9-8-10-14-22)27(35)33-25-19-23-17-18-31(25,30(23,4)5)21-41(33,37)38/h8-10,13-14,23-25H,6-7,11-12,15-21H2,1-5H3,(H,32,36)/t23-,24+,25-,31-/m1/s1.

What are the key properties of tert-butyl (8S)-9-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-9-oxo-8-(phenylmethoxycarbonylamino)nonanoate?

tert-butyl (8S)-9-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-9-oxo-8-(phenylmethoxycarbonylamino)nonanoate has a molecular weight of 590.78 g/mol, XLogP of 5.33, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (8S)-9-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-9-oxo-8-(phenylmethoxycarbonylamino)nonanoate is sourced from PubChem (CID 10745979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).