methyl 3-[3-[3-amino-8-fluoro-1,1,4-trioxo-5-[(4-propan-2-yloxyphenyl)methyl]-1λ6,5-benzothiazepin-7-yl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate

C27H28FN5O7S — CID 175595888

IUPACmethyl 3-[3-[3-amino-8-fluoro-1,1,4-trioxo-5-[(4-propan-2-yloxyphenyl)methyl]-1λ6,5-benzothiazepin-7-yl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate
SMILESCOC(=O)N1CCC(c2nc(-c3cc4c(cc3F)S(=O)(=O)C=C(N)C(=O)N4Cc3ccc(OC(C)C)cc3)no2)C1
InChIInChI=1S/C27H28FN5O7S/c1-15(2)39-18-6-4-16(5-7-18)12-33-22-10-19(20(28)11-23(22)41(36,37)14-21(29)26(33)34)24-30-25(40-31-24)17-8-9-32(13-17)27(35)38-3/h4-7,10-11,14-15,17H,8-9,12-13,29H2,1-3H3
InChIKeyAYQSRFGODWUZGD-UHFFFAOYSA-N
MW585.61 g/mol
LogP3.34
Rot. Bonds6

About methyl 3-[3-[3-amino-8-fluoro-1,1,4-trioxo-5-[(4-propan-2-yloxyphenyl)methyl]-1λ6,5-benzothiazepin-7-yl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate

methyl 3-[3-[3-amino-8-fluoro-1,1,4-trioxo-5-[(4-propan-2-yloxyphenyl)methyl]-1λ6,5-benzothiazepin-7-yl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate (PubChem CID 175595888) has the molecular formula C27H28FN5O7S and a molecular weight of 585.61 g/mol. Its IUPAC name is methyl 3-[3-[3-amino-8-fluoro-1,1,4-trioxo-5-[(4-propan-2-yloxyphenyl)methyl]-1λ6,5-benzothiazepin-7-yl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[3-[3-amino-8-fluoro-1,1,4-trioxo-5-[(4-propan-2-yloxyphenyl)methyl]-1λ6,5-benzothiazepin-7-yl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate
PubChem CID175595888
Molecular FormulaC27H28FN5O7S
Molecular Weight585.61 g/mol
Exact Mass585.17
IUPAC Namemethyl 3-[3-[3-amino-8-fluoro-1,1,4-trioxo-5-[(4-propan-2-yloxyphenyl)methyl]-1λ6,5-benzothiazepin-7-yl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate
SMILESCOC(=O)N1CCC(c2nc(-c3cc4c(cc3F)S(=O)(=O)C=C(N)C(=O)N4Cc3ccc(OC(C)C)cc3)no2)C1
InChIInChI=1S/C27H28FN5O7S/c1-15(2)39-18-6-4-16(5-7-18)12-33-22-10-19(20(28)11-23(22)41(36,37)14-21(29)26(33)34)24-30-25(40-31-24)17-8-9-32(13-17)27(35)38-3/h4-7,10-11,14-15,17H,8-9,12-13,29H2,1-3H3
InChIKeyAYQSRFGODWUZGD-UHFFFAOYSA-N
XLogP3.34
TPSA158.16 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.61
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze methyl 3-[3-[3-amino-8-fluoro-1,1,4-trioxo-5-[(4-propan-2-yloxyphenyl)methyl]-1λ6,5-benzothiazepin-7-yl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

(3R)-3-amino-7-[5-(5,5-difluoro-1-methylpiperidin-3-yl)-1,2,4-oxadiazol-3-yl]-8-fluoro-1,1-dioxo-5-[(4-propan-2-yloxyphenyl)methyl]-2,3-dihydro-1λ6,5-benzothiazepin-4-one
CID 164874283
2-[5-[3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-1λ6,5-benzothiazepin-7-yl]-1,3,4-oxadiazol-2-yl]propanenitrile
CID 175595814
1-[(3R)-3-[3-[4-[(2R)-butan-2-yl]oxyphenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]propan-1-one
CID 129471671
1-[(3S)-3-[3-[4-[(2R)-butan-2-yl]oxyphenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]propan-1-one
CID 129471670
1-[(3S)-3-[3-[4-[(2S)-butan-2-yl]oxyphenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]propan-1-one
CID 129471672
(3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-7-[5-[2-methyl-5-[2-(2-propan-2-yloxyethoxy)ethoxy]pentan-2-yl]-1,2,4-oxadiazol-3-yl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one
CID 174157346
(3R)-3-amino-N-[4-(azetidine-1-carbonyl)-1-bicyclo[2.2.2]octanyl]-8-fluoro-1,1,4-trioxo-5-[(4-propan-2-yloxyphenyl)methyl]-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide
CID 177243376
3-[(3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-N-(2,2-difluoropropyl)-1,2,4-oxadiazole-5-carboxamide
CID 171573605
4-(5-amino-1,2-oxazol-3-yl)-N-[(4-methoxyphenyl)methyl]piperidine-1-carboxamide
CID 53146638
tert-butyl 1-[3-[(3R)-8-fluoro-1-methylidene-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,4-dioxo-5-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-1,2,4-oxadiazol-5-yl]-3-azabicyclo[3.1.1]heptane-3-carboxylate;molecular hydrogen
CID 164874011
methyl 4-[4-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbonyl]benzoate
CID 46115400
1-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-methylbutan-1-one
CID 3226063

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[3-amino-8-fluoro-1,1,4-trioxo-5-[(4-propan-2-yloxyphenyl)methyl]-1λ6,5-benzothiazepin-7-yl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate?
The IUPAC name of methyl 3-[3-[3-amino-8-fluoro-1,1,4-trioxo-5-[(4-propan-2-yloxyphenyl)methyl]-1λ6,5-benzothiazepin-7-yl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate (CID 175595888) is methyl 3-[3-[3-amino-8-fluoro-1,1,4-trioxo-5-[(4-propan-2-yloxyphenyl)methyl]-1λ6,5-benzothiazepin-7-yl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for methyl 3-[3-[3-amino-8-fluoro-1,1,4-trioxo-5-[(4-propan-2-yloxyphenyl)methyl]-1λ6,5-benzothiazepin-7-yl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for methyl 3-[3-[3-amino-8-fluoro-1,1,4-trioxo-5-[(4-propan-2-yloxyphenyl)methyl]-1λ6,5-benzothiazepin-7-yl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate is COC(=O)N1CCC(c2nc(-c3cc4c(cc3F)S(=O)(=O)C=C(N)C(=O)N4Cc3ccc(OC(C)C)cc3)no2)C1.
What is the InChIKey of methyl 3-[3-[3-amino-8-fluoro-1,1,4-trioxo-5-[(4-propan-2-yloxyphenyl)methyl]-1λ6,5-benzothiazepin-7-yl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate?
The InChIKey is AYQSRFGODWUZGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN5O7S/c1-15(2)39-18-6-4-16(5-7-18)12-33-22-10-19(20(28)11-23(22)41(36,37)14-21(29)26(33)34)24-30-25(40-31-24)17-8-9-32(13-17)27(35)38-3/h4-7,10-11,14-15,17H,8-9,12-13,29H2,1-3H3.
What are the key properties of methyl 3-[3-[3-amino-8-fluoro-1,1,4-trioxo-5-[(4-propan-2-yloxyphenyl)methyl]-1λ6,5-benzothiazepin-7-yl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate?
methyl 3-[3-[3-amino-8-fluoro-1,1,4-trioxo-5-[(4-propan-2-yloxyphenyl)methyl]-1λ6,5-benzothiazepin-7-yl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate has a molecular weight of 585.61 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[3-amino-8-fluoro-1,1,4-trioxo-5-[(4-propan-2-yloxyphenyl)methyl]-1λ6,5-benzothiazepin-7-yl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 175595888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).