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

C35H41N5O6S — CID 146399651

IUPAC(3S)-3-[1-(cyclopropylmethyl)-4-methylbenzotriazol-5-yl]-3-[3-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid
SMILESCc1ccc([C@@H](c2ccc3c(nnn3CC3CC3)c2C)C(C)(C)C(=O)O)cc1CN1CC2(CCOCC2)Oc2ncccc2S1(=O)=O
InChIInChI=1S/C35H41N5O6S/c1-22-7-10-25(30(34(3,4)33(41)42)27-11-12-28-31(23(27)2)37-38-40(28)19-24-8-9-24)18-26(22)20-39-21-35(13-16-45-17-14-35)46-32-29(47(39,43)44)6-5-15-36-32/h5-7,10-12,15,18,24,30H,8-9,13-14,16-17,19-21H2,1-4H3,(H,41,42)/t30-/m0/s1
InChIKeyOQTXVFURXZWHLT-PMERELPUSA-N
MW659.81 g/mol
LogP5.23
Rot. Bonds8

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

(3S)-3-[1-(cyclopropylmethyl)-4-methylbenzotriazol-5-yl]-3-[3-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid (PubChem CID 146399651) has the molecular formula C35H41N5O6S and a molecular weight of 659.81 g/mol. Its IUPAC name is (3S)-3-[1-(cyclopropylmethyl)-4-methylbenzotriazol-5-yl]-3-[3-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name(3S)-3-[1-(cyclopropylmethyl)-4-methylbenzotriazol-5-yl]-3-[3-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid
PubChem CID146399651
Molecular FormulaC35H41N5O6S
Molecular Weight659.81 g/mol
Exact Mass659.28
IUPAC Name(3S)-3-[1-(cyclopropylmethyl)-4-methylbenzotriazol-5-yl]-3-[3-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid
SMILESCc1ccc([C@@H](c2ccc3c(nnn3CC3CC3)c2C)C(C)(C)C(=O)O)cc1CN1CC2(CCOCC2)Oc2ncccc2S1(=O)=O
InChIInChI=1S/C35H41N5O6S/c1-22-7-10-25(30(34(3,4)33(41)42)27-11-12-28-31(23(27)2)37-38-40(28)19-24-8-9-24)18-26(22)20-39-21-35(13-16-45-17-14-35)46-32-29(47(39,43)44)6-5-15-36-32/h5-7,10-12,15,18,24,30H,8-9,13-14,16-17,19-21H2,1-4H3,(H,41,42)/t30-/m0/s1
InChIKeyOQTXVFURXZWHLT-PMERELPUSA-N
XLogP5.23
TPSA136.74 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.81
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (3S)-3-[1-(cyclopropylmethyl)-4-methylbenzotriazol-5-yl]-3-[3-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid with MolForge

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Related Compounds

US10947252, Example 249
CID 146372161
US10947252, Example 417
CID 146372565
US10947252, Example 418
CID 146399355
US10947252, Example 251
CID 146399618
US10947252, Example 250
CID 146399696
US10144731, Example 69
CID 118170503
US10947252, Example 403
CID 146372154
US10947252, Example 214
CID 146372246
US10947252, Example 61
CID 146372325
US10947252, Example 174
CID 146372346
US10947252, Example 327
CID 146372421
US10947252, Example 252
CID 146372487

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[1-(cyclopropylmethyl)-4-methylbenzotriazol-5-yl]-3-[3-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid?
The IUPAC name of (3S)-3-[1-(cyclopropylmethyl)-4-methylbenzotriazol-5-yl]-3-[3-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid (CID 146399651) is (3S)-3-[1-(cyclopropylmethyl)-4-methylbenzotriazol-5-yl]-3-[3-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for (3S)-3-[1-(cyclopropylmethyl)-4-methylbenzotriazol-5-yl]-3-[3-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid?
The canonical SMILES for (3S)-3-[1-(cyclopropylmethyl)-4-methylbenzotriazol-5-yl]-3-[3-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid is Cc1ccc([C@@H](c2ccc3c(nnn3CC3CC3)c2C)C(C)(C)C(=O)O)cc1CN1CC2(CCOCC2)Oc2ncccc2S1(=O)=O.
What is the InChIKey of (3S)-3-[1-(cyclopropylmethyl)-4-methylbenzotriazol-5-yl]-3-[3-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid?
The InChIKey is OQTXVFURXZWHLT-PMERELPUSA-N. The full InChI is InChI=1S/C35H41N5O6S/c1-22-7-10-25(30(34(3,4)33(41)42)27-11-12-28-31(23(27)2)37-38-40(28)19-24-8-9-24)18-26(22)20-39-21-35(13-16-45-17-14-35)46-32-29(47(39,43)44)6-5-15-36-32/h5-7,10-12,15,18,24,30H,8-9,13-14,16-17,19-21H2,1-4H3,(H,41,42)/t30-/m0/s1.
What are the key properties of (3S)-3-[1-(cyclopropylmethyl)-4-methylbenzotriazol-5-yl]-3-[3-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid?
(3S)-3-[1-(cyclopropylmethyl)-4-methylbenzotriazol-5-yl]-3-[3-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid has a molecular weight of 659.81 g/mol, XLogP of 5.23, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[1-(cyclopropylmethyl)-4-methylbenzotriazol-5-yl]-3-[3-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 146399651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).