tert-butyl (9S)-10-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-10-oxo-9-(phenylmethoxycarbonylamino)decanoate

C32H48N2O7S — CID 10698897

About tert-butyl (9S)-10-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-10-oxo-9-(phenylmethoxycarbonylamino)decanoate

tert-butyl (9S)-10-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-10-oxo-9-(phenylmethoxycarbonylamino)decanoate (PubChem CID 10698897) has the molecular formula C32H48N2O7S and a molecular weight of 604.81 g/mol. Its IUPAC name is tert-butyl (9S)-10-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-10-oxo-9-(phenylmethoxycarbonylamino)decanoate.

Molecular Properties

• Compound Name: tert-butyl (9S)-10-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-10-oxo-9-(phenylmethoxycarbonylamino)decanoate
• PubChem CID: 10698897
• Molecular Formula: C32H48N2O7S
• Molecular Weight: 604.81 g/mol
• Exact Mass: 604.32
• IUPAC Name: tert-butyl (9S)-10-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-10-oxo-9-(phenylmethoxycarbonylamino)decanoate
• SMILES: CC(C)(C)OC(=O)CCCCCCC[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/C32H48N2O7S/c1-30(2,3)41-27(35)17-13-8-6-7-12-16-25(33-29(37)40-21-23-14-10-9-11-15-23)28(36)34-26-20-24-18-19-32(26,31(24,4)5)22-42(34,38)39/h9-11,14-15,24-26H,6-8,12-13,16-22H2,1-5H3,(H,33,37)/t24-,25+,26-,32-/m1/s1
• InChIKey: FTDNIASYTWVWSI-VUKRRIEASA-N
• XLogP: 5.72
• TPSA: 119.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.81
LogP ≤ 5	5.72
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 (9S)-10-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-10-oxo-9-(phenylmethoxycarbonylamino)decanoate?

The IUPAC name of tert-butyl (9S)-10-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-10-oxo-9-(phenylmethoxycarbonylamino)decanoate (CID 10698897) is tert-butyl (9S)-10-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-10-oxo-9-(phenylmethoxycarbonylamino)decanoate.

What is the SMILES notation for tert-butyl (9S)-10-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-10-oxo-9-(phenylmethoxycarbonylamino)decanoate?

The canonical SMILES for tert-butyl (9S)-10-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-10-oxo-9-(phenylmethoxycarbonylamino)decanoate is CC(C)(C)OC(=O)CCCCCCC[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 (9S)-10-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-10-oxo-9-(phenylmethoxycarbonylamino)decanoate?

The InChIKey is FTDNIASYTWVWSI-VUKRRIEASA-N. The full InChI is InChI=1S/C32H48N2O7S/c1-30(2,3)41-27(35)17-13-8-6-7-12-16-25(33-29(37)40-21-23-14-10-9-11-15-23)28(36)34-26-20-24-18-19-32(26,31(24,4)5)22-42(34,38)39/h9-11,14-15,24-26H,6-8,12-13,16-22H2,1-5H3,(H,33,37)/t24-,25+,26-,32-/m1/s1.

What are the key properties of tert-butyl (9S)-10-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-10-oxo-9-(phenylmethoxycarbonylamino)decanoate?

tert-butyl (9S)-10-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-10-oxo-9-(phenylmethoxycarbonylamino)decanoate has a molecular weight of 604.81 g/mol, XLogP of 5.72, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (9S)-10-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-10-oxo-9-(phenylmethoxycarbonylamino)decanoate is sourced from PubChem (CID 10698897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).