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

C33H38N6O6S — CID 146399197

IUPAC(3S)-3-(1-cyclopropyl-4-methylbenzotriazol-5-yl)-3-[5-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-6-methyl-3-pyridinyl]-2,2-dimethylpropanoic acid
SMILESCc1ncc([C@H](c2ccc3c(nnn3C3CC3)c2C)C(C)(C)C(=O)O)cc1CN1CC2(CCOCC2)Oc2ncccc2S1(=O)=O
InChIInChI=1S/C33H38N6O6S/c1-20-25(9-10-26-29(20)36-37-39(26)24-7-8-24)28(32(3,4)31(40)41)22-16-23(21(2)35-17-22)18-38-19-33(11-14-44-15-12-33)45-30-27(46(38,42)43)6-5-13-34-30/h5-6,9-10,13,16-17,24,28H,7-8,11-12,14-15,18-19H2,1-4H3,(H,40,41)/t28-/m1/s1
InChIKeyFDONUJRVVKWVHI-MUUNZHRXSA-N
MW646.77 g/mol
LogP4.55
Rot. Bonds7

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

(3S)-3-(1-cyclopropyl-4-methylbenzotriazol-5-yl)-3-[5-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-6-methyl-3-pyridinyl]-2,2-dimethylpropanoic acid (PubChem CID 146399197) has the molecular formula C33H38N6O6S and a molecular weight of 646.77 g/mol. Its IUPAC name is (3S)-3-(1-cyclopropyl-4-methylbenzotriazol-5-yl)-3-[5-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-6-methyl-3-pyridinyl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name(3S)-3-(1-cyclopropyl-4-methylbenzotriazol-5-yl)-3-[5-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-6-methyl-3-pyridinyl]-2,2-dimethylpropanoic acid
PubChem CID146399197
Molecular FormulaC33H38N6O6S
Molecular Weight646.77 g/mol
Exact Mass646.26
IUPAC Name(3S)-3-(1-cyclopropyl-4-methylbenzotriazol-5-yl)-3-[5-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-6-methyl-3-pyridinyl]-2,2-dimethylpropanoic acid
SMILESCc1ncc([C@H](c2ccc3c(nnn3C3CC3)c2C)C(C)(C)C(=O)O)cc1CN1CC2(CCOCC2)Oc2ncccc2S1(=O)=O
InChIInChI=1S/C33H38N6O6S/c1-20-25(9-10-26-29(20)36-37-39(26)24-7-8-24)28(32(3,4)31(40)41)22-16-23(21(2)35-17-22)18-38-19-33(11-14-44-15-12-33)45-30-27(46(38,42)43)6-5-13-34-30/h5-6,9-10,13,16-17,24,28H,7-8,11-12,14-15,18-19H2,1-4H3,(H,40,41)/t28-/m1/s1
InChIKeyFDONUJRVVKWVHI-MUUNZHRXSA-N
XLogP4.55
TPSA149.63 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500646.77
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (3S)-3-(1-cyclopropyl-4-methylbenzotriazol-5-yl)-3-[5-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-6-methyl-3-pyridinyl]-2,2-dimethylpropanoic 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 176
CID 146399289
US10947252, Example 238
CID 146399307

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(1-cyclopropyl-4-methylbenzotriazol-5-yl)-3-[5-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-6-methyl-3-pyridinyl]-2,2-dimethylpropanoic acid?
The IUPAC name of (3S)-3-(1-cyclopropyl-4-methylbenzotriazol-5-yl)-3-[5-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-6-methyl-3-pyridinyl]-2,2-dimethylpropanoic acid (CID 146399197) is (3S)-3-(1-cyclopropyl-4-methylbenzotriazol-5-yl)-3-[5-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-6-methyl-3-pyridinyl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for (3S)-3-(1-cyclopropyl-4-methylbenzotriazol-5-yl)-3-[5-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-6-methyl-3-pyridinyl]-2,2-dimethylpropanoic acid?
The canonical SMILES for (3S)-3-(1-cyclopropyl-4-methylbenzotriazol-5-yl)-3-[5-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-6-methyl-3-pyridinyl]-2,2-dimethylpropanoic acid is Cc1ncc([C@H](c2ccc3c(nnn3C3CC3)c2C)C(C)(C)C(=O)O)cc1CN1CC2(CCOCC2)Oc2ncccc2S1(=O)=O.
What is the InChIKey of (3S)-3-(1-cyclopropyl-4-methylbenzotriazol-5-yl)-3-[5-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-6-methyl-3-pyridinyl]-2,2-dimethylpropanoic acid?
The InChIKey is FDONUJRVVKWVHI-MUUNZHRXSA-N. The full InChI is InChI=1S/C33H38N6O6S/c1-20-25(9-10-26-29(20)36-37-39(26)24-7-8-24)28(32(3,4)31(40)41)22-16-23(21(2)35-17-22)18-38-19-33(11-14-44-15-12-33)45-30-27(46(38,42)43)6-5-13-34-30/h5-6,9-10,13,16-17,24,28H,7-8,11-12,14-15,18-19H2,1-4H3,(H,40,41)/t28-/m1/s1.
What are the key properties of (3S)-3-(1-cyclopropyl-4-methylbenzotriazol-5-yl)-3-[5-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-6-methyl-3-pyridinyl]-2,2-dimethylpropanoic acid?
(3S)-3-(1-cyclopropyl-4-methylbenzotriazol-5-yl)-3-[5-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-6-methyl-3-pyridinyl]-2,2-dimethylpropanoic acid has a molecular weight of 646.77 g/mol, XLogP of 4.55, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(1-cyclopropyl-4-methylbenzotriazol-5-yl)-3-[5-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-6-methyl-3-pyridinyl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 146399197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).