(3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-3-[6-methyl-5-[(8-methyl-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-3-pyridinyl]propanoic acid

C33H40N6O6S — CID 146399578

IUPAC(3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-3-[6-methyl-5-[(8-methyl-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-3-pyridinyl]propanoic acid
SMILESCCn1nnc2c(C)c([C@@H](c3cnc(C)c(CN4CC5(CCOCC5)Oc5ncc(C)cc5S4(=O)=O)c3)C(C)(C)C(=O)O)ccc21
InChIInChI=1S/C33H40N6O6S/c1-7-39-26-9-8-25(21(3)29(26)36-37-39)28(32(5,6)31(40)41)23-15-24(22(4)34-17-23)18-38-19-33(10-12-44-13-11-33)45-30-27(46(38,42)43)14-20(2)16-35-30/h8-9,14-17,28H,7,10-13,18-19H2,1-6H3,(H,40,41)/t28-/m1/s1
InChIKeyODFKKRFIOFOAHR-MUUNZHRXSA-N
MW648.79 g/mol
LogP4.54
Rot. Bonds7

About (3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-3-[6-methyl-5-[(8-methyl-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-3-pyridinyl]propanoic acid

(3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-3-[6-methyl-5-[(8-methyl-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-3-pyridinyl]propanoic acid (PubChem CID 146399578) has the molecular formula C33H40N6O6S and a molecular weight of 648.79 g/mol. Its IUPAC name is (3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-3-[6-methyl-5-[(8-methyl-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-3-pyridinyl]propanoic acid.

Molecular Properties

Compound Name(3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-3-[6-methyl-5-[(8-methyl-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-3-pyridinyl]propanoic acid
PubChem CID146399578
Molecular FormulaC33H40N6O6S
Molecular Weight648.79 g/mol
Exact Mass648.27
IUPAC Name(3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-3-[6-methyl-5-[(8-methyl-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-3-pyridinyl]propanoic acid
SMILESCCn1nnc2c(C)c([C@@H](c3cnc(C)c(CN4CC5(CCOCC5)Oc5ncc(C)cc5S4(=O)=O)c3)C(C)(C)C(=O)O)ccc21
InChIInChI=1S/C33H40N6O6S/c1-7-39-26-9-8-25(21(3)29(26)36-37-39)28(32(5,6)31(40)41)23-15-24(22(4)34-17-23)18-38-19-33(10-12-44-13-11-33)45-30-27(46(38,42)43)14-20(2)16-35-30/h8-9,14-17,28H,7,10-13,18-19H2,1-6H3,(H,40,41)/t28-/m1/s1
InChIKeyODFKKRFIOFOAHR-MUUNZHRXSA-N
XLogP4.54
TPSA149.63 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500648.79
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-3-[6-methyl-5-[(8-methyl-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-3-pyridinyl]propanoic acid with MolForge

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Related Compounds

US10947252, Example 417
CID 146372565
US10947252, Example 418
CID 146399355
US10144731, Example 69
CID 118170503
US10947252, Example 61
CID 146372325
US10947252, Example 174
CID 146372346
US10947252, Example 327
CID 146372421
US10947252, Example 252
CID 146372487
US10947252, Example 227
CID 146372729
US10947252, Example 150
CID 146372734
US10947252, Example 395
CID 146372786
US10947252, Example 44
CID 146399197
US10947252, Example 176
CID 146399289

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-3-[6-methyl-5-[(8-methyl-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-3-pyridinyl]propanoic acid?
The IUPAC name of (3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-3-[6-methyl-5-[(8-methyl-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-3-pyridinyl]propanoic acid (CID 146399578) is (3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-3-[6-methyl-5-[(8-methyl-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-3-pyridinyl]propanoic acid.
What is the SMILES notation for (3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-3-[6-methyl-5-[(8-methyl-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-3-pyridinyl]propanoic acid?
The canonical SMILES for (3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-3-[6-methyl-5-[(8-methyl-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-3-pyridinyl]propanoic acid is CCn1nnc2c(C)c([C@@H](c3cnc(C)c(CN4CC5(CCOCC5)Oc5ncc(C)cc5S4(=O)=O)c3)C(C)(C)C(=O)O)ccc21.
What is the InChIKey of (3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-3-[6-methyl-5-[(8-methyl-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-3-pyridinyl]propanoic acid?
The InChIKey is ODFKKRFIOFOAHR-MUUNZHRXSA-N. The full InChI is InChI=1S/C33H40N6O6S/c1-7-39-26-9-8-25(21(3)29(26)36-37-39)28(32(5,6)31(40)41)23-15-24(22(4)34-17-23)18-38-19-33(10-12-44-13-11-33)45-30-27(46(38,42)43)14-20(2)16-35-30/h8-9,14-17,28H,7,10-13,18-19H2,1-6H3,(H,40,41)/t28-/m1/s1.
What are the key properties of (3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-3-[6-methyl-5-[(8-methyl-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-3-pyridinyl]propanoic acid?
(3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-3-[6-methyl-5-[(8-methyl-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-3-pyridinyl]propanoic acid has a molecular weight of 648.79 g/mol, XLogP of 4.54, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-3-[6-methyl-5-[(8-methyl-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-3-pyridinyl]propanoic acid is sourced from PubChem (CID 146399578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).