tert-butyl 3-[[5-[[1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylamino]-1,4-dioxo-1-phenylmethoxypentan-3-yl]carbamoyl]-4-methylpentanoate

C38H56N2O11S — CID 54183891

About tert-butyl 3-[[5-[[1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylamino]-1,4-dioxo-1-phenylmethoxypentan-3-yl]carbamoyl]-4-methylpentanoate

tert-butyl 3-[[5-[[1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylamino]-1,4-dioxo-1-phenylmethoxypentan-3-yl]carbamoyl]-4-methylpentanoate (PubChem CID 54183891) has the molecular formula C38H56N2O11S and a molecular weight of 748.94 g/mol. Its IUPAC name is tert-butyl 3-[[5-[[1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylamino]-1,4-dioxo-1-phenylmethoxypentan-3-yl]carbamoyl]-4-methylpentanoate.

Molecular Properties

• Compound Name: tert-butyl 3-[[5-[[1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylamino]-1,4-dioxo-1-phenylmethoxypentan-3-yl]carbamoyl]-4-methylpentanoate
• PubChem CID: 54183891
• Molecular Formula: C38H56N2O11S
• Molecular Weight: 748.94 g/mol
• Exact Mass: 748.36
• IUPAC Name: tert-butyl 3-[[5-[[1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylamino]-1,4-dioxo-1-phenylmethoxypentan-3-yl]carbamoyl]-4-methylpentanoate
• SMILES: CC(C)C(CC(=O)OC(C)(C)C)C(=O)NC(CC(=O)OCc1ccccc1)C(=O)CNS(=O)(=O)C(C(=O)OC(C)(C)C)C12CCC(CC1=O)C2(C)C
• InChI: InChI=1S/C38H56N2O11S/c1-23(2)26(19-31(44)50-35(3,4)5)33(45)40-27(20-30(43)49-22-24-14-12-11-13-15-24)28(41)21-39-52(47,48)32(34(46)51-36(6,7)8)38-17-16-25(18-29(38)42)37(38,9)10/h11-15,23,25-27,32,39H,16-22H2,1-10H3,(H,40,45)
• InChIKey: PDTSBMMTIVYURX-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 188.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	748.94
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[5-[[1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylamino]-1,4-dioxo-1-phenylmethoxypentan-3-yl]carbamoyl]-4-methylpentanoate?

The IUPAC name of tert-butyl 3-[[5-[[1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylamino]-1,4-dioxo-1-phenylmethoxypentan-3-yl]carbamoyl]-4-methylpentanoate (CID 54183891) is tert-butyl 3-[[5-[[1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylamino]-1,4-dioxo-1-phenylmethoxypentan-3-yl]carbamoyl]-4-methylpentanoate.

What is the SMILES notation for tert-butyl 3-[[5-[[1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylamino]-1,4-dioxo-1-phenylmethoxypentan-3-yl]carbamoyl]-4-methylpentanoate?

The canonical SMILES for tert-butyl 3-[[5-[[1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylamino]-1,4-dioxo-1-phenylmethoxypentan-3-yl]carbamoyl]-4-methylpentanoate is CC(C)C(CC(=O)OC(C)(C)C)C(=O)NC(CC(=O)OCc1ccccc1)C(=O)CNS(=O)(=O)C(C(=O)OC(C)(C)C)C12CCC(CC1=O)C2(C)C.

What is the InChIKey of tert-butyl 3-[[5-[[1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylamino]-1,4-dioxo-1-phenylmethoxypentan-3-yl]carbamoyl]-4-methylpentanoate?

The InChIKey is PDTSBMMTIVYURX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H56N2O11S/c1-23(2)26(19-31(44)50-35(3,4)5)33(45)40-27(20-30(43)49-22-24-14-12-11-13-15-24)28(41)21-39-52(47,48)32(34(46)51-36(6,7)8)38-17-16-25(18-29(38)42)37(38,9)10/h11-15,23,25-27,32,39H,16-22H2,1-10H3,(H,40,45).

What are the key properties of tert-butyl 3-[[5-[[1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylamino]-1,4-dioxo-1-phenylmethoxypentan-3-yl]carbamoyl]-4-methylpentanoate?

tert-butyl 3-[[5-[[1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylamino]-1,4-dioxo-1-phenylmethoxypentan-3-yl]carbamoyl]-4-methylpentanoate has a molecular weight of 748.94 g/mol, XLogP of 4.20, 16 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[5-[[1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylamino]-1,4-dioxo-1-phenylmethoxypentan-3-yl]carbamoyl]-4-methylpentanoate is sourced from PubChem (CID 54183891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).