(3R)-3-(1-cyclopropyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-3-[4-methyl-3-[(8-methyl-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,3'-azetidine]-2-yl)methyl]phenyl]propanoic acid

C33H38N6O5S — CID 146399810

IUPAC(3R)-3-(1-cyclopropyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-3-[4-methyl-3-[(8-methyl-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,3'-azetidine]-2-yl)methyl]phenyl]propanoic acid
SMILESCc1cnc2c(c1)S(=O)(=O)N(Cc1cc([C@H](c3ccc4c(nnn4C4CC4)c3C)C(C)(C)C(=O)O)ccc1C)CC1(CNC1)O2
InChIInChI=1S/C33H38N6O5S/c1-19-12-27-30(35-14-19)44-33(16-34-17-33)18-38(45(27,42)43)15-23-13-22(7-6-20(23)2)28(32(4,5)31(40)41)25-10-11-26-29(21(25)3)36-37-39(26)24-8-9-24/h6-7,10-14,24,28,34H,8-9,15-18H2,1-5H3,(H,40,41)/t28-/m1/s1
InChIKeyCFCRTUUNIIFFEE-MUUNZHRXSA-N
MW630.77 g/mol
LogP4.25
Rot. Bonds7

About (3R)-3-(1-cyclopropyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-3-[4-methyl-3-[(8-methyl-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,3'-azetidine]-2-yl)methyl]phenyl]propanoic acid

(3R)-3-(1-cyclopropyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-3-[4-methyl-3-[(8-methyl-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,3'-azetidine]-2-yl)methyl]phenyl]propanoic acid (PubChem CID 146399810) has the molecular formula C33H38N6O5S and a molecular weight of 630.77 g/mol. Its IUPAC name is (3R)-3-(1-cyclopropyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-3-[4-methyl-3-[(8-methyl-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,3'-azetidine]-2-yl)methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name(3R)-3-(1-cyclopropyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-3-[4-methyl-3-[(8-methyl-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,3'-azetidine]-2-yl)methyl]phenyl]propanoic acid
PubChem CID146399810
Molecular FormulaC33H38N6O5S
Molecular Weight630.77 g/mol
Exact Mass630.26
IUPAC Name(3R)-3-(1-cyclopropyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-3-[4-methyl-3-[(8-methyl-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,3'-azetidine]-2-yl)methyl]phenyl]propanoic acid
SMILESCc1cnc2c(c1)S(=O)(=O)N(Cc1cc([C@H](c3ccc4c(nnn4C4CC4)c3C)C(C)(C)C(=O)O)ccc1C)CC1(CNC1)O2
InChIInChI=1S/C33H38N6O5S/c1-19-12-27-30(35-14-19)44-33(16-34-17-33)18-38(45(27,42)43)15-23-13-22(7-6-20(23)2)28(32(4,5)31(40)41)25-10-11-26-29(21(25)3)36-37-39(26)24-8-9-24/h6-7,10-14,24,28,34H,8-9,15-18H2,1-5H3,(H,40,41)/t28-/m1/s1
InChIKeyCFCRTUUNIIFFEE-MUUNZHRXSA-N
XLogP4.25
TPSA139.54 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.77
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (3R)-3-(1-cyclopropyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-3-[4-methyl-3-[(8-methyl-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,3'-azetidine]-2-yl)methyl]phenyl]propanoic acid with MolForge

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Related Compounds

US10947252, Example 249
CID 146372161
US10947252, Example 251
CID 146399618
US10947252, Example 250
CID 146399696
US10144731, Example 69
CID 118170503
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
US10947252, Example 227
CID 146372729
US10947252, Example 150
CID 146372734
US10947252, Example 395
CID 146372786

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(1-cyclopropyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-3-[4-methyl-3-[(8-methyl-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,3'-azetidine]-2-yl)methyl]phenyl]propanoic acid?
The IUPAC name of (3R)-3-(1-cyclopropyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-3-[4-methyl-3-[(8-methyl-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,3'-azetidine]-2-yl)methyl]phenyl]propanoic acid (CID 146399810) is (3R)-3-(1-cyclopropyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-3-[4-methyl-3-[(8-methyl-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,3'-azetidine]-2-yl)methyl]phenyl]propanoic acid.
What is the SMILES notation for (3R)-3-(1-cyclopropyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-3-[4-methyl-3-[(8-methyl-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,3'-azetidine]-2-yl)methyl]phenyl]propanoic acid?
The canonical SMILES for (3R)-3-(1-cyclopropyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-3-[4-methyl-3-[(8-methyl-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,3'-azetidine]-2-yl)methyl]phenyl]propanoic acid is Cc1cnc2c(c1)S(=O)(=O)N(Cc1cc([C@H](c3ccc4c(nnn4C4CC4)c3C)C(C)(C)C(=O)O)ccc1C)CC1(CNC1)O2.
What is the InChIKey of (3R)-3-(1-cyclopropyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-3-[4-methyl-3-[(8-methyl-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,3'-azetidine]-2-yl)methyl]phenyl]propanoic acid?
The InChIKey is CFCRTUUNIIFFEE-MUUNZHRXSA-N. The full InChI is InChI=1S/C33H38N6O5S/c1-19-12-27-30(35-14-19)44-33(16-34-17-33)18-38(45(27,42)43)15-23-13-22(7-6-20(23)2)28(32(4,5)31(40)41)25-10-11-26-29(21(25)3)36-37-39(26)24-8-9-24/h6-7,10-14,24,28,34H,8-9,15-18H2,1-5H3,(H,40,41)/t28-/m1/s1.
What are the key properties of (3R)-3-(1-cyclopropyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-3-[4-methyl-3-[(8-methyl-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,3'-azetidine]-2-yl)methyl]phenyl]propanoic acid?
(3R)-3-(1-cyclopropyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-3-[4-methyl-3-[(8-methyl-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,3'-azetidine]-2-yl)methyl]phenyl]propanoic acid has a molecular weight of 630.77 g/mol, XLogP of 4.25, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(1-cyclopropyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-3-[4-methyl-3-[(8-methyl-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,3'-azetidine]-2-yl)methyl]phenyl]propanoic acid is sourced from PubChem (CID 146399810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).