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

C30H34FN5O6S — CID 146399787

IUPAC(3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[6-[(14-fluoro-2,2-dioxo-7,10-dioxa-2λ6-thia-3-azabicyclo[9.4.0]pentadeca-1(11),12,14-trien-3-yl)methyl]-5-methyl-2-pyridinyl]propanoic acid
SMILESCCn1nnc2c(C)c([C@H](CC(=O)O)c3ccc(C)c(CN4CCCOCCOc5ccc(F)cc5S4(=O)=O)n3)ccc21
InChIInChI=1S/C30H34FN5O6S/c1-4-36-26-10-8-22(20(3)30(26)33-34-36)23(17-29(37)38)24-9-6-19(2)25(32-24)18-35-12-5-13-41-14-15-42-27-11-7-21(31)16-28(27)43(35,39)40/h6-11,16,23H,4-5,12-15,17-18H2,1-3H3,(H,37,38)/t23-/m0/s1
InChIKeyLJNWWITWZQBHQF-QHCPKHFHSA-N
MW611.70 g/mol
LogP4.20
Rot. Bonds7

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

(3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[6-[(14-fluoro-2,2-dioxo-7,10-dioxa-2λ6-thia-3-azabicyclo[9.4.0]pentadeca-1(11),12,14-trien-3-yl)methyl]-5-methyl-2-pyridinyl]propanoic acid (PubChem CID 146399787) has the molecular formula C30H34FN5O6S and a molecular weight of 611.70 g/mol. Its IUPAC name is (3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[6-[(14-fluoro-2,2-dioxo-7,10-dioxa-2λ6-thia-3-azabicyclo[9.4.0]pentadeca-1(11),12,14-trien-3-yl)methyl]-5-methyl-2-pyridinyl]propanoic acid.

Molecular Properties

Compound Name(3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[6-[(14-fluoro-2,2-dioxo-7,10-dioxa-2λ6-thia-3-azabicyclo[9.4.0]pentadeca-1(11),12,14-trien-3-yl)methyl]-5-methyl-2-pyridinyl]propanoic acid
PubChem CID146399787
Molecular FormulaC30H34FN5O6S
Molecular Weight611.70 g/mol
Exact Mass611.22
IUPAC Name(3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[6-[(14-fluoro-2,2-dioxo-7,10-dioxa-2λ6-thia-3-azabicyclo[9.4.0]pentadeca-1(11),12,14-trien-3-yl)methyl]-5-methyl-2-pyridinyl]propanoic acid
SMILESCCn1nnc2c(C)c([C@H](CC(=O)O)c3ccc(C)c(CN4CCCOCCOc5ccc(F)cc5S4(=O)=O)n3)ccc21
InChIInChI=1S/C30H34FN5O6S/c1-4-36-26-10-8-22(20(3)30(26)33-34-36)23(17-29(37)38)24-9-6-19(2)25(32-24)18-35-12-5-13-41-14-15-42-27-11-7-21(31)16-28(27)43(35,39)40/h6-11,16,23H,4-5,12-15,17-18H2,1-3H3,(H,37,38)/t23-/m0/s1
InChIKeyLJNWWITWZQBHQF-QHCPKHFHSA-N
XLogP4.20
TPSA136.74 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.70
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[6-[(14-fluoro-2,2-dioxo-7,10-dioxa-2λ6-thia-3-azabicyclo[9.4.0]pentadeca-1(11),12,14-trien-3-yl)methyl]-5-methyl-2-pyridinyl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[6-[(14-fluoro-2,2-dioxo-7,10-dioxa-2λ6-thia-3-azabicyclo[9.4.0]pentadeca-1(11),12,14-trien-3-yl)methyl]-5-methyl-2-pyridinyl]propanoic acid?
The IUPAC name of (3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[6-[(14-fluoro-2,2-dioxo-7,10-dioxa-2λ6-thia-3-azabicyclo[9.4.0]pentadeca-1(11),12,14-trien-3-yl)methyl]-5-methyl-2-pyridinyl]propanoic acid (CID 146399787) is (3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[6-[(14-fluoro-2,2-dioxo-7,10-dioxa-2λ6-thia-3-azabicyclo[9.4.0]pentadeca-1(11),12,14-trien-3-yl)methyl]-5-methyl-2-pyridinyl]propanoic acid.
What is the SMILES notation for (3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[6-[(14-fluoro-2,2-dioxo-7,10-dioxa-2λ6-thia-3-azabicyclo[9.4.0]pentadeca-1(11),12,14-trien-3-yl)methyl]-5-methyl-2-pyridinyl]propanoic acid?
The canonical SMILES for (3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[6-[(14-fluoro-2,2-dioxo-7,10-dioxa-2λ6-thia-3-azabicyclo[9.4.0]pentadeca-1(11),12,14-trien-3-yl)methyl]-5-methyl-2-pyridinyl]propanoic acid is CCn1nnc2c(C)c([C@H](CC(=O)O)c3ccc(C)c(CN4CCCOCCOc5ccc(F)cc5S4(=O)=O)n3)ccc21.
What is the InChIKey of (3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[6-[(14-fluoro-2,2-dioxo-7,10-dioxa-2λ6-thia-3-azabicyclo[9.4.0]pentadeca-1(11),12,14-trien-3-yl)methyl]-5-methyl-2-pyridinyl]propanoic acid?
The InChIKey is LJNWWITWZQBHQF-QHCPKHFHSA-N. The full InChI is InChI=1S/C30H34FN5O6S/c1-4-36-26-10-8-22(20(3)30(26)33-34-36)23(17-29(37)38)24-9-6-19(2)25(32-24)18-35-12-5-13-41-14-15-42-27-11-7-21(31)16-28(27)43(35,39)40/h6-11,16,23H,4-5,12-15,17-18H2,1-3H3,(H,37,38)/t23-/m0/s1.
What are the key properties of (3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[6-[(14-fluoro-2,2-dioxo-7,10-dioxa-2λ6-thia-3-azabicyclo[9.4.0]pentadeca-1(11),12,14-trien-3-yl)methyl]-5-methyl-2-pyridinyl]propanoic acid?
(3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[6-[(14-fluoro-2,2-dioxo-7,10-dioxa-2λ6-thia-3-azabicyclo[9.4.0]pentadeca-1(11),12,14-trien-3-yl)methyl]-5-methyl-2-pyridinyl]propanoic acid has a molecular weight of 611.70 g/mol, XLogP of 4.20, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[6-[(14-fluoro-2,2-dioxo-7,10-dioxa-2λ6-thia-3-azabicyclo[9.4.0]pentadeca-1(11),12,14-trien-3-yl)methyl]-5-methyl-2-pyridinyl]propanoic acid is sourced from PubChem (CID 146399787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).