tert-butyl 2-[(3R)-1-[(4-chlorophenyl)methyl]-8-hexanoyl-2,5,5-trioxo-3,4-dihydropyrido[3,4-b][1,4]thiazepin-3-yl]acetate

C27H33ClN2O6S — CID 159576742

IUPACtert-butyl 2-[(3R)-1-[(4-chlorophenyl)methyl]-8-hexanoyl-2,5,5-trioxo-3,4-dihydropyrido[3,4-b][1,4]thiazepin-3-yl]acetate
SMILESCCCCCC(=O)c1cc2c(cn1)S(=O)(=O)C[C@H](CC(=O)OC(C)(C)C)C(=O)N2Cc1ccc(Cl)cc1
InChIInChI=1S/C27H33ClN2O6S/c1-5-6-7-8-23(31)21-14-22-24(15-29-21)37(34,35)17-19(13-25(32)36-27(2,3)4)26(33)30(22)16-18-9-11-20(28)12-10-18/h9-12,14-15,19H,5-8,13,16-17H2,1-4H3/t19-/m0/s1
InChIKeyNCTCFLUYDUMWPJ-IBGZPJMESA-N
MW549.09 g/mol
LogP5.17
Rot. Bonds9

About tert-butyl 2-[(3R)-1-[(4-chlorophenyl)methyl]-8-hexanoyl-2,5,5-trioxo-3,4-dihydropyrido[3,4-b][1,4]thiazepin-3-yl]acetate

tert-butyl 2-[(3R)-1-[(4-chlorophenyl)methyl]-8-hexanoyl-2,5,5-trioxo-3,4-dihydropyrido[3,4-b][1,4]thiazepin-3-yl]acetate (PubChem CID 159576742) has the molecular formula C27H33ClN2O6S and a molecular weight of 549.09 g/mol. Its IUPAC name is tert-butyl 2-[(3R)-1-[(4-chlorophenyl)methyl]-8-hexanoyl-2,5,5-trioxo-3,4-dihydropyrido[3,4-b][1,4]thiazepin-3-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(3R)-1-[(4-chlorophenyl)methyl]-8-hexanoyl-2,5,5-trioxo-3,4-dihydropyrido[3,4-b][1,4]thiazepin-3-yl]acetate
PubChem CID159576742
Molecular FormulaC27H33ClN2O6S
Molecular Weight549.09 g/mol
Exact Mass548.17
IUPAC Nametert-butyl 2-[(3R)-1-[(4-chlorophenyl)methyl]-8-hexanoyl-2,5,5-trioxo-3,4-dihydropyrido[3,4-b][1,4]thiazepin-3-yl]acetate
SMILESCCCCCC(=O)c1cc2c(cn1)S(=O)(=O)C[C@H](CC(=O)OC(C)(C)C)C(=O)N2Cc1ccc(Cl)cc1
InChIInChI=1S/C27H33ClN2O6S/c1-5-6-7-8-23(31)21-14-22-24(15-29-21)37(34,35)17-19(13-25(32)36-27(2,3)4)26(33)30(22)16-18-9-11-20(28)12-10-18/h9-12,14-15,19H,5-8,13,16-17H2,1-4H3/t19-/m0/s1
InChIKeyNCTCFLUYDUMWPJ-IBGZPJMESA-N
XLogP5.17
TPSA110.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.09
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[(3R)-1-[(4-chlorophenyl)methyl]-8-hexanoyl-2,5,5-trioxo-3,4-dihydropyrido[3,4-b][1,4]thiazepin-3-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3R)-1-[(4-chlorophenyl)methyl]-8-hexanoyl-2,5,5-trioxo-3,4-dihydropyrido[3,4-b][1,4]thiazepin-3-yl]acetate?
The IUPAC name of tert-butyl 2-[(3R)-1-[(4-chlorophenyl)methyl]-8-hexanoyl-2,5,5-trioxo-3,4-dihydropyrido[3,4-b][1,4]thiazepin-3-yl]acetate (CID 159576742) is tert-butyl 2-[(3R)-1-[(4-chlorophenyl)methyl]-8-hexanoyl-2,5,5-trioxo-3,4-dihydropyrido[3,4-b][1,4]thiazepin-3-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(3R)-1-[(4-chlorophenyl)methyl]-8-hexanoyl-2,5,5-trioxo-3,4-dihydropyrido[3,4-b][1,4]thiazepin-3-yl]acetate?
The canonical SMILES for tert-butyl 2-[(3R)-1-[(4-chlorophenyl)methyl]-8-hexanoyl-2,5,5-trioxo-3,4-dihydropyrido[3,4-b][1,4]thiazepin-3-yl]acetate is CCCCCC(=O)c1cc2c(cn1)S(=O)(=O)C[C@H](CC(=O)OC(C)(C)C)C(=O)N2Cc1ccc(Cl)cc1.
What is the InChIKey of tert-butyl 2-[(3R)-1-[(4-chlorophenyl)methyl]-8-hexanoyl-2,5,5-trioxo-3,4-dihydropyrido[3,4-b][1,4]thiazepin-3-yl]acetate?
The InChIKey is NCTCFLUYDUMWPJ-IBGZPJMESA-N. The full InChI is InChI=1S/C27H33ClN2O6S/c1-5-6-7-8-23(31)21-14-22-24(15-29-21)37(34,35)17-19(13-25(32)36-27(2,3)4)26(33)30(22)16-18-9-11-20(28)12-10-18/h9-12,14-15,19H,5-8,13,16-17H2,1-4H3/t19-/m0/s1.
What are the key properties of tert-butyl 2-[(3R)-1-[(4-chlorophenyl)methyl]-8-hexanoyl-2,5,5-trioxo-3,4-dihydropyrido[3,4-b][1,4]thiazepin-3-yl]acetate?
tert-butyl 2-[(3R)-1-[(4-chlorophenyl)methyl]-8-hexanoyl-2,5,5-trioxo-3,4-dihydropyrido[3,4-b][1,4]thiazepin-3-yl]acetate has a molecular weight of 549.09 g/mol, XLogP of 5.17, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3R)-1-[(4-chlorophenyl)methyl]-8-hexanoyl-2,5,5-trioxo-3,4-dihydropyrido[3,4-b][1,4]thiazepin-3-yl]acetate is sourced from PubChem (CID 159576742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).