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

C31H33N5O6S — CID 146399481

IUPAC(3S)-3-[1-(cyclopropylmethyl)-4-methylbenzotriazol-5-yl]-3-[3-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,3'-oxetane]-2-yl)methyl]-4-methylphenyl]propanoic acid
SMILESCc1ccc([C@H](CC(=O)O)c2ccc3c(nnn3CC3CC3)c2C)cc1CN1CC2(COC2)Oc2ncccc2S1(=O)=O
InChIInChI=1S/C31H33N5O6S/c1-19-5-8-22(25(13-28(37)38)24-9-10-26-29(20(24)2)33-34-36(26)14-21-6-7-21)12-23(19)15-35-16-31(17-41-18-31)42-30-27(43(35,39)40)4-3-11-32-30/h3-5,8-12,21,25H,6-7,13-18H2,1-2H3,(H,37,38)/t25-/m0/s1
InChIKeyFCNFVOASVAFDIA-VWLOTQADSA-N
MW603.70 g/mol
LogP3.81
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-4,3'-oxetane]-2-yl)methyl]-4-methylphenyl]propanoic acid

(3S)-3-[1-(cyclopropylmethyl)-4-methylbenzotriazol-5-yl]-3-[3-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,3'-oxetane]-2-yl)methyl]-4-methylphenyl]propanoic acid (PubChem CID 146399481) has the molecular formula C31H33N5O6S and a molecular weight of 603.70 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-4,3'-oxetane]-2-yl)methyl]-4-methylphenyl]propanoic 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-4,3'-oxetane]-2-yl)methyl]-4-methylphenyl]propanoic acid
PubChem CID146399481
Molecular FormulaC31H33N5O6S
Molecular Weight603.70 g/mol
Exact Mass603.22
IUPAC Name(3S)-3-[1-(cyclopropylmethyl)-4-methylbenzotriazol-5-yl]-3-[3-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,3'-oxetane]-2-yl)methyl]-4-methylphenyl]propanoic acid
SMILESCc1ccc([C@H](CC(=O)O)c2ccc3c(nnn3CC3CC3)c2C)cc1CN1CC2(COC2)Oc2ncccc2S1(=O)=O
InChIInChI=1S/C31H33N5O6S/c1-19-5-8-22(25(13-28(37)38)24-9-10-26-29(20(24)2)33-34-36(26)14-21-6-7-21)12-23(19)15-35-16-31(17-41-18-31)42-30-27(43(35,39)40)4-3-11-32-30/h3-5,8-12,21,25H,6-7,13-18H2,1-2H3,(H,37,38)/t25-/m0/s1
InChIKeyFCNFVOASVAFDIA-VWLOTQADSA-N
XLogP3.81
TPSA136.74 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.70
LogP ≤ 53.81
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-4,3'-oxetane]-2-yl)methyl]-4-methylphenyl]propanoic 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 68
CID 118169891
US10144731, Example 211
CID 118170032
US10144731, Example 67
CID 118170350
US10144731, Example 147
CID 118170392
US10144731, Example 69
CID 118170503
US10144731, Example 130
CID 118170597
US10144731, Example 66
CID 118170616

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-4,3'-oxetane]-2-yl)methyl]-4-methylphenyl]propanoic 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-4,3'-oxetane]-2-yl)methyl]-4-methylphenyl]propanoic acid (CID 146399481) is (3S)-3-[1-(cyclopropylmethyl)-4-methylbenzotriazol-5-yl]-3-[3-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,3'-oxetane]-2-yl)methyl]-4-methylphenyl]propanoic 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-4,3'-oxetane]-2-yl)methyl]-4-methylphenyl]propanoic 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-4,3'-oxetane]-2-yl)methyl]-4-methylphenyl]propanoic acid is Cc1ccc([C@H](CC(=O)O)c2ccc3c(nnn3CC3CC3)c2C)cc1CN1CC2(COC2)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-4,3'-oxetane]-2-yl)methyl]-4-methylphenyl]propanoic acid?
The InChIKey is FCNFVOASVAFDIA-VWLOTQADSA-N. The full InChI is InChI=1S/C31H33N5O6S/c1-19-5-8-22(25(13-28(37)38)24-9-10-26-29(20(24)2)33-34-36(26)14-21-6-7-21)12-23(19)15-35-16-31(17-41-18-31)42-30-27(43(35,39)40)4-3-11-32-30/h3-5,8-12,21,25H,6-7,13-18H2,1-2H3,(H,37,38)/t25-/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-4,3'-oxetane]-2-yl)methyl]-4-methylphenyl]propanoic acid?
(3S)-3-[1-(cyclopropylmethyl)-4-methylbenzotriazol-5-yl]-3-[3-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,3'-oxetane]-2-yl)methyl]-4-methylphenyl]propanoic acid has a molecular weight of 603.70 g/mol, XLogP of 3.81, 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-4,3'-oxetane]-2-yl)methyl]-4-methylphenyl]propanoic acid is sourced from PubChem (CID 146399481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).