tert-butyl N-[(3R)-7-[[[2-[tert-butyl(dimethyl)silyl]oxy-3,3,3-trifluoro-2-methylpropyl]carbamoylamino]carbamoyl]-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate

C33H44ClF4N5O8SSi — CID 169274397

About tert-butyl N-[(3R)-7-[[[2-[tert-butyl(dimethyl)silyl]oxy-3,3,3-trifluoro-2-methylpropyl]carbamoylamino]carbamoyl]-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate

tert-butyl N-[(3R)-7-[[[2-[tert-butyl(dimethyl)silyl]oxy-3,3,3-trifluoro-2-methylpropyl]carbamoylamino]carbamoyl]-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate (PubChem CID 169274397) has the molecular formula C33H44ClF4N5O8SSi and a molecular weight of 810.34 g/mol. Its IUPAC name is tert-butyl N-[(3R)-7-[[[2-[tert-butyl(dimethyl)silyl]oxy-3,3,3-trifluoro-2-methylpropyl]carbamoylamino]carbamoyl]-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3R)-7-[[[2-[tert-butyl(dimethyl)silyl]oxy-3,3,3-trifluoro-2-methylpropyl]carbamoylamino]carbamoyl]-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate
• PubChem CID: 169274397
• Molecular Formula: C33H44ClF4N5O8SSi
• Molecular Weight: 810.34 g/mol
• Exact Mass: 809.23
• IUPAC Name: tert-butyl N-[(3R)-7-[[[2-[tert-butyl(dimethyl)silyl]oxy-3,3,3-trifluoro-2-methylpropyl]carbamoylamino]carbamoyl]-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@H]1CS(=O)(=O)c2cc(F)c(C(=O)NNC(=O)NCC(C)(O[Si](C)(C)C(C)(C)C)C(F)(F)F)cc2N(Cc2ccc(Cl)cc2)C1=O
• InChI: InChI=1S/C33H44ClF4N5O8SSi/c1-30(2,3)50-29(47)40-23-17-52(48,49)25-15-22(35)21(14-24(25)43(27(23)45)16-19-10-12-20(34)13-11-19)26(44)41-42-28(46)39-18-32(7,33(36,37)38)51-53(8,9)31(4,5)6/h10-15,23H,16-18H2,1-9H3,(H,40,47)(H,41,44)(H2,39,42,46)/t23-,32?/m0/s1
• InChIKey: DDBDBJWPMIIBIP-SZGIACGNSA-N
• XLogP: 5.98
• TPSA: 172.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	810.34
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-7-[[[2-[tert-butyl(dimethyl)silyl]oxy-3,3,3-trifluoro-2-methylpropyl]carbamoylamino]carbamoyl]-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[(3R)-7-[[[2-[tert-butyl(dimethyl)silyl]oxy-3,3,3-trifluoro-2-methylpropyl]carbamoylamino]carbamoyl]-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate (CID 169274397) is tert-butyl N-[(3R)-7-[[[2-[tert-butyl(dimethyl)silyl]oxy-3,3,3-trifluoro-2-methylpropyl]carbamoylamino]carbamoyl]-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(3R)-7-[[[2-[tert-butyl(dimethyl)silyl]oxy-3,3,3-trifluoro-2-methylpropyl]carbamoylamino]carbamoyl]-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[(3R)-7-[[[2-[tert-butyl(dimethyl)silyl]oxy-3,3,3-trifluoro-2-methylpropyl]carbamoylamino]carbamoyl]-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CS(=O)(=O)c2cc(F)c(C(=O)NNC(=O)NCC(C)(O[Si](C)(C)C(C)(C)C)C(F)(F)F)cc2N(Cc2ccc(Cl)cc2)C1=O.

What is the InChIKey of tert-butyl N-[(3R)-7-[[[2-[tert-butyl(dimethyl)silyl]oxy-3,3,3-trifluoro-2-methylpropyl]carbamoylamino]carbamoyl]-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate?

The InChIKey is DDBDBJWPMIIBIP-SZGIACGNSA-N. The full InChI is InChI=1S/C33H44ClF4N5O8SSi/c1-30(2,3)50-29(47)40-23-17-52(48,49)25-15-22(35)21(14-24(25)43(27(23)45)16-19-10-12-20(34)13-11-19)26(44)41-42-28(46)39-18-32(7,33(36,37)38)51-53(8,9)31(4,5)6/h10-15,23H,16-18H2,1-9H3,(H,40,47)(H,41,44)(H2,39,42,46)/t23-,32?/m0/s1.

What are the key properties of tert-butyl N-[(3R)-7-[[[2-[tert-butyl(dimethyl)silyl]oxy-3,3,3-trifluoro-2-methylpropyl]carbamoylamino]carbamoyl]-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate?

tert-butyl N-[(3R)-7-[[[2-[tert-butyl(dimethyl)silyl]oxy-3,3,3-trifluoro-2-methylpropyl]carbamoylamino]carbamoyl]-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate has a molecular weight of 810.34 g/mol, XLogP of 5.98, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3R)-7-[[[2-[tert-butyl(dimethyl)silyl]oxy-3,3,3-trifluoro-2-methylpropyl]carbamoylamino]carbamoyl]-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate is sourced from PubChem (CID 169274397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).