(3R)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-3-[5-methyl-6-[(14-methyl-2,2-dioxo-7,10-dioxa-2λ6-thia-3,12-diazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-3-yl)methyl]-2-pyridinyl]propanoic acid

C32H40N6O6S — CID 163537700

About (3R)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-3-[5-methyl-6-[(14-methyl-2,2-dioxo-7,10-dioxa-2λ6-thia-3,12-diazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-3-yl)methyl]-2-pyridinyl]propanoic acid

(3R)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-3-[5-methyl-6-[(14-methyl-2,2-dioxo-7,10-dioxa-2λ6-thia-3,12-diazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-3-yl)methyl]-2-pyridinyl]propanoic acid (PubChem CID 163537700) has the molecular formula C32H40N6O6S and a molecular weight of 636.78 g/mol. Its IUPAC name is (3R)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-3-[5-methyl-6-[(14-methyl-2,2-dioxo-7,10-dioxa-2λ6-thia-3,12-diazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-3-yl)methyl]-2-pyridinyl]propanoic acid.

Molecular Properties

• Compound Name: (3R)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-3-[5-methyl-6-[(14-methyl-2,2-dioxo-7,10-dioxa-2λ6-thia-3,12-diazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-3-yl)methyl]-2-pyridinyl]propanoic acid
• PubChem CID: 163537700
• Molecular Formula: C32H40N6O6S
• Molecular Weight: 636.78 g/mol
• Exact Mass: 636.27
• IUPAC Name: (3R)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-3-[5-methyl-6-[(14-methyl-2,2-dioxo-7,10-dioxa-2λ6-thia-3,12-diazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-3-yl)methyl]-2-pyridinyl]propanoic acid
• SMILES: CCn1nnc2c(C)c([C@@H](c3ccc(C)c(CN4CCCOCCOc5ncc(C)cc5S4(=O)=O)n3)C(C)(C)C(=O)O)ccc21
• InChI: InChI=1S/C32H40N6O6S/c1-7-38-26-12-10-23(22(4)29(26)35-36-38)28(32(5,6)31(39)40)24-11-9-21(3)25(34-24)19-37-13-8-14-43-15-16-44-30-27(45(37,41)42)17-20(2)18-33-30/h9-12,17-18,28H,7-8,13-16,19H2,1-6H3,(H,39,40)/t28-/m0/s1
• InChIKey: DYKMTBNBEDCLKM-NDEPHWFRSA-N
• XLogP: 4.40
• TPSA: 149.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	636.78
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-3-[5-methyl-6-[(14-methyl-2,2-dioxo-7,10-dioxa-2λ6-thia-3,12-diazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-3-yl)methyl]-2-pyridinyl]propanoic acid?

The IUPAC name of (3R)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-3-[5-methyl-6-[(14-methyl-2,2-dioxo-7,10-dioxa-2λ6-thia-3,12-diazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-3-yl)methyl]-2-pyridinyl]propanoic acid (CID 163537700) is (3R)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-3-[5-methyl-6-[(14-methyl-2,2-dioxo-7,10-dioxa-2λ6-thia-3,12-diazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-3-yl)methyl]-2-pyridinyl]propanoic acid.

What is the SMILES notation for (3R)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-3-[5-methyl-6-[(14-methyl-2,2-dioxo-7,10-dioxa-2λ6-thia-3,12-diazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-3-yl)methyl]-2-pyridinyl]propanoic acid?

The canonical SMILES for (3R)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-3-[5-methyl-6-[(14-methyl-2,2-dioxo-7,10-dioxa-2λ6-thia-3,12-diazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-3-yl)methyl]-2-pyridinyl]propanoic acid is CCn1nnc2c(C)c([C@@H](c3ccc(C)c(CN4CCCOCCOc5ncc(C)cc5S4(=O)=O)n3)C(C)(C)C(=O)O)ccc21.

What is the InChIKey of (3R)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-3-[5-methyl-6-[(14-methyl-2,2-dioxo-7,10-dioxa-2λ6-thia-3,12-diazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-3-yl)methyl]-2-pyridinyl]propanoic acid?

The InChIKey is DYKMTBNBEDCLKM-NDEPHWFRSA-N. The full InChI is InChI=1S/C32H40N6O6S/c1-7-38-26-12-10-23(22(4)29(26)35-36-38)28(32(5,6)31(39)40)24-11-9-21(3)25(34-24)19-37-13-8-14-43-15-16-44-30-27(45(37,41)42)17-20(2)18-33-30/h9-12,17-18,28H,7-8,13-16,19H2,1-6H3,(H,39,40)/t28-/m0/s1.

What are the key properties of (3R)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-3-[5-methyl-6-[(14-methyl-2,2-dioxo-7,10-dioxa-2λ6-thia-3,12-diazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-3-yl)methyl]-2-pyridinyl]propanoic acid?

(3R)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-3-[5-methyl-6-[(14-methyl-2,2-dioxo-7,10-dioxa-2λ6-thia-3,12-diazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-3-yl)methyl]-2-pyridinyl]propanoic acid has a molecular weight of 636.78 g/mol, XLogP of 4.40, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-3-[5-methyl-6-[(14-methyl-2,2-dioxo-7,10-dioxa-2λ6-thia-3,12-diazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-3-yl)methyl]-2-pyridinyl]propanoic acid is sourced from PubChem (CID 163537700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).