2,4,4-trimethylpentan-2-yl N-[(3R)-5-[(4-chlorophenyl)methyl]-7-cyano-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate

C26H29ClFN3O3S — CID 171774008

IUPAC2,4,4-trimethylpentan-2-yl N-[(3R)-5-[(4-chlorophenyl)methyl]-7-cyano-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate
SMILESCC(C)(C)CC(C)(C)OC(=O)N[C@H]1CSc2cc(F)c(C#N)cc2N(Cc2ccc(Cl)cc2)C1=O
InChIInChI=1S/C26H29ClFN3O3S/c1-25(2,3)15-26(4,5)34-24(33)30-20-14-35-22-11-19(28)17(12-29)10-21(22)31(23(20)32)13-16-6-8-18(27)9-7-16/h6-11,20H,13-15H2,1-5H3,(H,30,33)/t20-/m0/s1
InChIKeyQXHQHMNTAOLMFS-FQEVSTJZSA-N
MW518.05 g/mol
LogP6.30
Rot. Bonds5

About 2,4,4-trimethylpentan-2-yl N-[(3R)-5-[(4-chlorophenyl)methyl]-7-cyano-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate

2,4,4-trimethylpentan-2-yl N-[(3R)-5-[(4-chlorophenyl)methyl]-7-cyano-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate (PubChem CID 171774008) has the molecular formula C26H29ClFN3O3S and a molecular weight of 518.05 g/mol. Its IUPAC name is 2,4,4-trimethylpentan-2-yl N-[(3R)-5-[(4-chlorophenyl)methyl]-7-cyano-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate.

Molecular Properties

Compound Name2,4,4-trimethylpentan-2-yl N-[(3R)-5-[(4-chlorophenyl)methyl]-7-cyano-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate
PubChem CID171774008
Molecular FormulaC26H29ClFN3O3S
Molecular Weight518.05 g/mol
Exact Mass517.16
IUPAC Name2,4,4-trimethylpentan-2-yl N-[(3R)-5-[(4-chlorophenyl)methyl]-7-cyano-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate
SMILESCC(C)(C)CC(C)(C)OC(=O)N[C@H]1CSc2cc(F)c(C#N)cc2N(Cc2ccc(Cl)cc2)C1=O
InChIInChI=1S/C26H29ClFN3O3S/c1-25(2,3)15-26(4,5)34-24(33)30-20-14-35-22-11-19(28)17(12-29)10-21(22)31(23(20)32)13-16-6-8-18(27)9-7-16/h6-11,20H,13-15H2,1-5H3,(H,30,33)/t20-/m0/s1
InChIKeyQXHQHMNTAOLMFS-FQEVSTJZSA-N
XLogP6.30
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.05
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2,4,4-trimethylpentan-2-yl N-[(3R)-5-[(4-chlorophenyl)methyl]-7-cyano-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,4,4-trimethylpentan-2-yl N-[(3R)-5-[(4-chlorophenyl)methyl]-7-cyano-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate?
The IUPAC name of 2,4,4-trimethylpentan-2-yl N-[(3R)-5-[(4-chlorophenyl)methyl]-7-cyano-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate (CID 171774008) is 2,4,4-trimethylpentan-2-yl N-[(3R)-5-[(4-chlorophenyl)methyl]-7-cyano-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate.
What is the SMILES notation for 2,4,4-trimethylpentan-2-yl N-[(3R)-5-[(4-chlorophenyl)methyl]-7-cyano-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate?
The canonical SMILES for 2,4,4-trimethylpentan-2-yl N-[(3R)-5-[(4-chlorophenyl)methyl]-7-cyano-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate is CC(C)(C)CC(C)(C)OC(=O)N[C@H]1CSc2cc(F)c(C#N)cc2N(Cc2ccc(Cl)cc2)C1=O.
What is the InChIKey of 2,4,4-trimethylpentan-2-yl N-[(3R)-5-[(4-chlorophenyl)methyl]-7-cyano-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate?
The InChIKey is QXHQHMNTAOLMFS-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H29ClFN3O3S/c1-25(2,3)15-26(4,5)34-24(33)30-20-14-35-22-11-19(28)17(12-29)10-21(22)31(23(20)32)13-16-6-8-18(27)9-7-16/h6-11,20H,13-15H2,1-5H3,(H,30,33)/t20-/m0/s1.
What are the key properties of 2,4,4-trimethylpentan-2-yl N-[(3R)-5-[(4-chlorophenyl)methyl]-7-cyano-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate?
2,4,4-trimethylpentan-2-yl N-[(3R)-5-[(4-chlorophenyl)methyl]-7-cyano-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate has a molecular weight of 518.05 g/mol, XLogP of 6.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,4-trimethylpentan-2-yl N-[(3R)-5-[(4-chlorophenyl)methyl]-7-cyano-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate is sourced from PubChem (CID 171774008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).